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[ CAS No. 19362-77-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 19362-77-7
Chemical Structure| 19362-77-7
Structure of 19362-77-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 19362-77-7 ]

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Product Details of [ 19362-77-7 ]

CAS No. :19362-77-7 MDL No. :MFCD00142119
Formula : C12H10S3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JLLMOYPIVVKFHY-UHFFFAOYSA-N
M.W : 250.40 Pubchem ID :619483
Synonyms :

Calculated chemistry of [ 19362-77-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.51
TPSA : 102.9 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.85
Log Po/w (XLOGP3) : 3.84
Log Po/w (WLOGP) : 4.42
Log Po/w (MLOGP) : 4.95
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 4.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.27
Solubility : 0.0134 mg/ml ; 0.0000535 mol/l
Class : Moderately soluble
Log S (Ali) : -5.7
Solubility : 0.000503 mg/ml ; 0.00000201 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.25
Solubility : 0.0014 mg/ml ; 0.00000561 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 19362-77-7 ]

Signal Word:Danger Class:9
Precautionary Statements:P264-P270-P273-P280-P301+P312-P305+P351+P338 UN#:3077
Hazard Statements:H302-H318-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 19362-77-7 ]

* 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 [ 19362-77-7 ]

[ 19362-77-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 3119-65-1 ]
  • [ 19362-77-7 ]
  • 2
  • [ 133838-69-4 ]
  • [ 19362-77-7 ]
  • 3
  • [ 19362-77-7 ]
  • [ 108-24-7 ]
  • 4,4'-bis(acetylthio)diphenyl sulfide [ No CAS ]
  • 4
  • [ 79-01-6 ]
  • [ 19362-77-7 ]
  • di<4-(2,2-dichlorovinylthio)phenyl> sulfide [ No CAS ]
  • 5
  • [ 19362-77-7 ]
  • [ 107-06-2 ]
  • [ 152419-82-4 ]
YieldReaction ConditionsOperation in experiment
With tetrabutyl-ammonium chloride; potassium hydroxide; at 23℃; To synthesize bis(4-vinylthiophenyl)sulfide, 4,4?- thiobis(benzenethiol) was first reacted with an excess of 1 ,2-dichloroethane in the presence of KOH and tetrabutylammonium chloride at room temperature (23 C.). The bis[4-(2-chloroethylthiophenyl)sulfide obtained was dehydrohalogenated with KOH in water at 85 C. to form bis(4-vinylthiophenyl)sulfide. Bis(4-vinylthiophenyl)sulfide was obtained as a colourless, low-viscosity liquid at room temperature, with a viscosity of only 17 mPa s (23 C.). The refractive index n is 1.695 and the polymerization shrinkage AV is -7.8 vol.-%. The polymerization shrinkage was measured in accordance with DIN 13907: ?Dentistry:Polymerization shrinkage of filling materials?.
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