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[ CAS No. 6258-60-2 ] {[proInfo.proName]}

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Chemical Structure| 6258-60-2
Chemical Structure| 6258-60-2
Structure of 6258-60-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6258-60-2 ]

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Product Details of [ 6258-60-2 ]

CAS No. :6258-60-2 MDL No. :MFCD00004871
Formula : C8H10OS Boiling Point : No data available
Linear Structure Formula :- InChI Key :PTDVPWWJRCOIIO-UHFFFAOYSA-N
M.W : 154.23 Pubchem ID :80407
Synonyms :
Chemical Name :4-Methoxy-α-toluenethiol

Calculated chemistry of [ 6258-60-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.83
TPSA : 48.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.597 mg/ml ; 0.00387 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.302 mg/ml ; 0.00196 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.146 mg/ml ; 0.000946 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 6258-60-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:2810
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 6258-60-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 6258-60-2 ]

[ 6258-60-2 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 381-98-6 ]
  • [ 6258-60-2 ]
  • [ 72180-22-4 ]
YieldReaction ConditionsOperation in experiment
(A) D,L-[3,3,3-Trifluoro-2-[4-(methoxy)benzylthiomethyl]]propionic acid A heat mixture of 3.9 g of 2-(trifluoromethyl) acrylic acid [prepared according to the procedures described in J. Med. Chem., 7, 3 (1964) and J. Chem. Soc., 1371 (1954)] and 4.3 g of 4-methoxybenzylthiol is stirred at 100-110 C. for one hour. The mixture solidifies at room temperature. Recrystallization from cyclohexane affords 6.8 g of the title compound, melting point 72-74 C.
EXAMPLE 36 3-(4-Methoxybenzyl)thio-2-trifluoromethylpropanoic acid A neat mixture of 1-trifluoromethylacrylic acid (3.9 g.) and 4-methoxybenzylthiol (4.3 g.) is stirred at 100-110 for one hour. The mixture is allowed to cool to room temperature and the solid is recrystallized from cyclohexane, m.p. 72-74.
  • 2
  • [ 381-98-6 ]
  • [ 6258-60-2 ]
  • 3-[[(4-Methoxy)phenylmethyl]thio]-2-trifluoromethylpropionyl chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
(a) 3-[[(4-Methoxy)phenylmethyl]thio]-2-trifluoromethylpropionyl chloride A neat mixture of 1-trifluoromethylacrylic acid (3.9 g.) and 4-methoxybenzylthiol (4.3 g.) is stirred at 100-110 for one hour. The mixture is allowed to cool to room temperature and the solid is recrystallized from cyclohexane to yield 3-[[(4-methoxy)phenylmethyl]thio]-2-trifluoromethylpropanoic acid; m.p. 72-74. Treatment of this acid with thionyl chloride yields 3-[[(4-methoxy)phenylmethyl]thio]-2-trifluoromethylpropionyl chloride.
(a) 3-[[(4-Methoxy)phenylmethyl]thio]-2-trifluoromethylpropionyl chloride A neat mixture of 1-trifluoromethylacrylic acid (3.9 g.) and 4-methoxybenzylthiol (4.3 g.) is stirred at 100-110 for one hour. The mixture is allowed to cool to room temperature and the solid is recrystallized from cyclohexane to yield 3-[[(4-methoxy)phenylmethyl]thio]-2-trifluoromethylpropionic acid; m.p. 72-74. Treatment of this acid with thionyl chloride yields 3-[[(4-methoxy)phenylmethyl]thio]-2-trifluoromethylpropionyl chloride.
(a) 3-[[(4-Methoxy)phenylmethyl]thio]-2-trifluoromethylpropionyl chloride A neat mixture of 1-trifluoromethylacrylic acid (3.9 g.) and 4-methoxybenzylthiol (4.3 g.) is stirred at 100-110 for one hour. The mixture is allowed to cool to room temperature and the solid is recrystallized from cyclohexane to yield 3-[[(4-methoxy)phenylmethyl]thio]-2-trifluoromethylpropanoic acid; m.p. 72-74. Treatment of this acid with thionyl chloride yields 3-[[(4-methoxy)phenylmethyl]thio]-2-trifluoromethylpropionyl chloride.
(a) 3-(4-Methoxybenzyl)thio-2-trifluoromethylpropionyl chloride A neat mixture of 1-trifluoromethylacrylic acid (3.9 g.) and 4-methoxybenzylthiol (4.3 g.) is stirred at 100-110 for one hour. The mixture is allowed to cool to room temperature and the solid is recrystallized from cyclohexane to yield 3-(4-methoxybenzyl)thio-2-trifluoromethylpropanoic acid, m.p. 72-74. Treatment of this acid with thionyl chloride yields 3-(4-methoxybenzyl)thio-2-trifluoromethylpropionyl chloride.

  • 3
  • [ 15513-48-1 ]
  • [ 6258-60-2 ]
  • [ 1208988-45-7 ]
YieldReaction ConditionsOperation in experiment
1.019 g With sodium hydride; In tetrahydrofuran; mineral oil; at 25℃; for 1.0h; Sodium hydride (0.223 g of a 60percent dispersion in mineraloil) was added to a mixture of the chloride (as preparedaccording to J. Med. Chem. 1998, vol 41(22), pp. 4408-4420; 1134a; 0.691 g) and 4-methoxybenzylthiol (0.860 g) in anhydrous TRF (10 ml) and the resulting mixture wasstirred at room temperature for a period of 1 h. Saturated aq. sodium bicarbonate was added and the organics wereextracted into methylene chloride (x3). The combined organic phases were dried (Mg504) and concentrated underreduced pressure to give the desired sulfide (11 34b; 1.019 g)as a pale-yellow solid.
With sodium hydride; In tetrahydrofuran; at 20℃; for 1.0h; Sodium hydride (0.223g of a 60percent dispersion in mineral oil) was added to a mixture of the chloride (as prepared according to J. Med. Chem 1998, vol 41 (22), pp. 4408- 4420; 1 134a; 0.691 g) and 4-methoxybenzylthiol (0.86Og) in anhydrous THF (10ml) and the resulting mixture was stirred at room temperature for a period of 1 h. Saturated aq. sodium bicarbonate was added and the organics were extracted into methylene chloride (X3). The combined organic phases were dried (MgSO4) and concentrated under reduced pressure to give the desired sulfide (1 134b; 1.019g) as a pale-yellow solid.
  • 4
  • [ 22539-55-5 ]
  • [ 6258-60-2 ]
  • [ 1602769-85-6 ]
  • 5
  • [ 18643-86-2 ]
  • [ 6258-60-2 ]
  • dimethyl 2-((4-methoxybenzyl)thio)terephthalate [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; at 20 - 110℃; for 20.5h;Inert atmosphere; Sealed tube; [000157] To a stirred solution of <strong>[18643-86-2]dimethyl 2-bromoterephthalate</strong> 125 (1 g, 3.66 mmol) in 1, 4- dioxane (50 mL) under inert atmosphere were added (4-methoxyphenyl) methanethiol 8 (620 mg, 4.02 mmol), cesium carbonate (2.38 g, 7.32 mmol), Pd(dppf)2C12 (67 mg, 0.09 mmol) at RT and stirred under argon for 30 mm; heated to 110 C and stirred for 20 h in a sealed tube. The reaction was monitored by TLC; after completion of the reaction, the reaction mixture was diluted with water (50 mL) and extracted with EtOAc (2 x 75 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo to obtain the crude. The crude was purified through silica gel column chromatography using 10% EtOAc/ hexanes to afford compound 126 (680 mg, 54%) as an off-white solid. TLC: 10% EtOAc/ hexanes (R 0.3); 1H-NMR (CDC13, 500 MHz): ? 8.06 (s, 1H), 7.99 (d, J= 8.5 Hz, 1H), 7.77 (d, J= 8.0 Hz, 1H),80
  • 6
  • [ 13671-00-6 ]
  • [ 6258-60-2 ]
  • methyl 2-fluoro-6-((4-methoxybenzyl)thio)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
42% With caesium carbonate; In N,N-dimethyl-formamide; at 0 - 10℃; for 2h;Inert atmosphere; [00094] To a stirred solution of methyl 2, 6-difluorobenzoate 22 (10 g, 58.13 mmol) in DMF (100 mL) under inert atmosphere were added (4-methoxyphenyl) methanethiol 8 (8.96 g, 58.13 mmol), cesium carbonate (20.8 g, 63.95 mmol) at 0 C; warmed to 10 C and stirred for 2 h. The reaction was monitored by TLC; after completion of the reaction, the reaction mixture was diluted with water (200 mL) and extracted with EtOAc (2 x 800 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo to obtain the crude. The crude was purified through silica gel column chromatography using 10-15% EtOAc/ hexanes to afford compound 23 (7.5 g, 42%) as white solid. TLC: 10% EtOAc/ hexanes(R 0.3); 1H NMR (DMSO-d6, 400 MHz) oe 7.53-7.44 (m, 1H), 7.35 (d, J= 8.0 Hz, 1H), 7.26 (d, J= 8.6 Hz, 2H), 7.15 (t, J= 9.0 Hz, 1H), 6.86 (d, J= 8.7 Hz, 2H), 4.22 (s, 2H), 3.72 (s, 3H), 3.33 (s, 3H).
  • 7
  • [ 1813-33-8 ]
  • [ 6258-60-2 ]
  • C16H12F3NOS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 18-crown-6 ether; potassium carbonate; In acetonitrile; for 12h;Reflux; General procedure: A mixture of 2-chloro-4-(trifluoromethyl)-benzonitrile (1.00 mmol) and appropriate thiol (RSH, 3.00 mmol),18-crown-6-ether (cat.) and potassium carbonate (2.00 mmol)were dissolved in acetonitrile (3 ml). The mixture was refluxedfor 12 h and then cooled to ambient temperature. The mixturewas quenched by adding water and extracted with EtOAc.Extracted organic compound was dried over MgSO4, filtered, andconcentrated in vacuo. The residue was purified by flash columnchromatography on silica gel using EtOAc/hexane (1:4) eluantcondition. (RSH = CH3CO2(CH2)2SH for 42).
  • 8
  • [ 52927-98-7 ]
  • [ 6258-60-2 ]
  • 2-bromo-4-chloro-1-{2-[(4-methoxybenzyl)sulfanyl]ethyl}benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% With potassium carbonate; In dimethyl sulfoxide; at 20.0℃; for 72.0h; Step 2: 2-Bromo-4-chloro-l-{2-[(4-methoxybenzyl)sulfanyl]ethyl}benzene4-([2-(2-bromo-4- chlorophenyl)ethyl]sulfanyl}methyl)phenyl methyl ether [00343] To a solution of 2-biOmo- l -(2-bromoethyl)-4-chlorobenzene (2.47 g, 8.28 mmol) and p- methoxy-a-toluenethiol ( 1.3262 mL, 9.5190 mmol) in dimethyl sulfoxide (6.00 mL, 84.5 mmol) was added potassium carbonate (2.2880 g, 16.555 mmol) and the reaction was stirred at rt for 72 h. The reaction was quenched by pouring into 40ml water, the layers were separated, and the aqueous layer was extracted 2 x 15ml DCM. The combined organic layers were concentrated and purified by flash column (80g, eluent 0- 15% EtOAc in hexane for 15 min) to give 1.95g (64%) of title compound. NMR (400 MHz, Chloroform-d) delta 7.48 (s, 1 H), 7.23 - 7.13 (m, 3H), 7.06 (d, J = 8.2 Hz, 1 H), 6.80 (d, J = 8.5 Hz, 2H), 3.75 (s, 3H), 3.64 (s, 2H), 2.93 - 2.79 (t, J = 7.3 Hz, 2H), 2.65 - 2.51 (t, J = 7.3 Hz, 2H).
  • 9
  • [ 6258-60-2 ]
  • [ 5135-30-8 ]
  • [ 595608-45-0 ]
YieldReaction ConditionsOperation in experiment
84% With N,N,N',N'-tetramethylguanidine; for 0.25h;Inert atmosphere; Milling; Sealed tube; Under a gentle stream of argon, a zirconia-lined jar wassequentially charged with either 5?-chloro-5?-deoxyadenosine (1a, 286 mg, 1.0 mmol)or 5?-O-(p-toluenesulfonyl)adenosine (1b, 421 mg, 1.0 mmol). Subsequently, in quicksuccession, 1,1,3,3-tetramethylguanidine (627 muL, 5.0 mmol, 5 equiv), 4-methoxybenzylthiol (418 muL, 3.0 mmol, 3 equiv) and a 15 mm diameter zirconiaball were added to the jar which was then sealed and vibrated at 30 Hz for either one hour (1a) or 15 minutes (1b) and allowed to cool to ambient temperature. Thecrude reaction mixtures were then extracted from the vessel in MeOH (2 × 25mL) and water (10 mL) and the solution was reduced in vacuo. The residues weretriturated with water (100 mL) under sonication, the suspension was cooled on ice andthe solids were isolated by filtration. The solids were further washed with ice-coldwater (50 mL), dried in vacuo over P2O5 and triturated with 5:1 (v/v) diethyl ether/nhexane (60 mL) under sonication. The suspension was cooled on ice and the solidsisolated following filtration. The solids were washed with ice-cold 5:1 (v/v) diethylether/n-hexane (30 mL) and pure 2a isolated as an amorphous cream/white solidwhich was dried in vacuo.Yield: 310 mg (77percent) ? from 1a; 339 mg (84percent) ? from 1b.
  • 10
  • [ 15513-48-1 ]
  • [ 6258-60-2 ]
  • [ 1208988-46-8 ]
  • 11
  • [ 6258-60-2 ]
  • [ 122135-83-5 ]
  • C17H22O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
93.4% In a 500 mL three-necked flask, 60% sodium hydrogen (1.90 g, 1.2 eq.) was added, 120 mL of dichloromethane was added, and nitrogen was replaced three times.Under the conditions of 0-5C, 4-methoxybenzylmercaptan (6.1 g, 1.0 eq.) was added dropwise, and the mixture was stirred for 10 minutes while keeping warm.Subsequently, the intermediate 1a (12.0g, 1.0eq.) was added dropwise to the reaction solution (to control the dropping rate), and the temperature was kept and stirred for 15 minutes.Then it was naturally heated to room temperature and stirred for 8 hours, then anhydrous sodium sulfate was added to dry, filtered and concentrated to obtain intermediate 2a (11.4 g, 93.4% yield).
  • 12
  • [ 2106-49-2 ]
  • [ 6258-60-2 ]
  • (2-chloro-6-nitrophenyl)(4-methoxybenzyl)sulfane [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With sodium hydroxide; In ethanol; water; at 20℃;Inert atmosphere; General procedure: The following description is for a 30 mmol scale reaction. The solvent quantities andflask size were adjusted accordingly for smaller-scale reactions.A 500 mL round-bottomed flask equipped with a stir bar was loaded with the 1-fluoro-2-nitrobenzene derivative (1 equiv.) and 200 mL of ethanol and placed under anatmosphere of argon. (4-methoxyphenyl)methanethiol (1 equiv.) was added with a syringe,followed by a dropwise addition of NaOH (1 equiv.) dissolved in 10 mL of H2O. Thereaction mixture was stirred at room temperature until TLC indicated the completion ofthe reaction (typically within 2 h). After removing the solvent under reduced pressure,the residue was diluted with 150 mL of H2O and extracted twice with dichloromethane.The organic phases were combined, dried over MgSO4, filtered, and concentrated. Theresulting crude product was purified by recrystallization or column chromatography asdescribed below.
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