2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile

C17H14N2S — CID 142185352

IUPAC2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile
SMILESCSCc1ccc(C(C#N)(C#N)c2ccccc2)cc1
InChIInChI=1S/C17H14N2S/c1-20-11-14-7-9-16(10-8-14)17(12-18,13-19)15-5-3-2-4-6-15/h2-10H,11H2,1H3
InChIKeyVQSZAGLXCOKWQE-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.88
Rot. Bonds4

About 2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile

2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile (PubChem CID 142185352) has the molecular formula C17H14N2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile.

Molecular Properties

Compound Name2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile
PubChem CID142185352
Molecular FormulaC17H14N2S
Molecular Weight278.38 g/mol
Exact Mass278.09
IUPAC Name2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile
SMILESCSCc1ccc(C(C#N)(C#N)c2ccccc2)cc1
InChIInChI=1S/C17H14N2S/c1-20-11-14-7-9-16(10-8-14)17(12-18,13-19)15-5-3-2-4-6-15/h2-10H,11H2,1H3
InChIKeyVQSZAGLXCOKWQE-UHFFFAOYSA-N
XLogP3.88
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methane;methylsulfanylmethylbenzene
CID 161395103
2-benzylsulfanyl-2-phenylpropanenitrile
CID 134975922
2-[4-(methylsulfanylmethyl)phenyl]propan-2-amine
CID 130655522
1-(methylsulfanylmethyl)-4-phenylsulfanylbenzene
CID 143570117
carbon monoxide;chromium;methylsulfanylmethylbenzene
CID 11000241
2-methylbutane;methylsulfanylmethylbenzene
CID 143884311
2-phenyl-2-propylpentanenitrile
CID 12754193
2-phenyl-2-prop-2-enylpent-4-enenitrile
CID 10442696
1-(methylsulfanylmethyl)-4-prop-1-en-2-ylbenzene
CID 102248016
N-benzyl-4-(methylsulfanylmethyl)benzamide
CID 2542193
2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile
CID 114791605
2-(ethylamino)-4-methylsulfanyl-2-phenylbutanenitrile
CID 116693238

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile?
The IUPAC name of 2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile (CID 142185352) is 2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile.
What is the SMILES notation for 2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile?
The canonical SMILES for 2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile is CSCc1ccc(C(C#N)(C#N)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile?
The InChIKey is VQSZAGLXCOKWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S/c1-20-11-14-7-9-16(10-8-14)17(12-18,13-19)15-5-3-2-4-6-15/h2-10H,11H2,1H3.
What are the key properties of 2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile?
2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile has a molecular weight of 278.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylsulfanylmethyl)phenyl]-2-phenylpropanedinitrile is sourced from PubChem (CID 142185352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).