2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile

C16H12N2S — CID 177414346

IUPAC2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile
SMILESN#CCc1c(Sc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C16H12N2S/c17-11-10-14-13-8-4-5-9-15(13)18-16(14)19-12-6-2-1-3-7-12/h1-9,18H,10H2
InChIKeyCOPNKAZMEIBDSO-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.39
Rot. Bonds3

About 2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile

2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile (PubChem CID 177414346) has the molecular formula C16H12N2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile
PubChem CID177414346
Molecular FormulaC16H12N2S
Molecular Weight264.35 g/mol
Exact Mass264.07
IUPAC Name2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile
SMILESN#CCc1c(Sc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C16H12N2S/c17-11-10-14-13-8-4-5-9-15(13)18-16(14)19-12-6-2-1-3-7-12/h1-9,18H,10H2
InChIKeyCOPNKAZMEIBDSO-UHFFFAOYSA-N
XLogP4.39
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenylsulfanyl-3-(phenylsulfanylmethyl)-1H-indole
CID 102323349
N-benzyl-2-(2-phenylsulfanyl-1H-indol-3-yl)acetamide
CID 46328992
2-[2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile
CID 15271069
2-[2-(2-aminophenyl)-1H-indol-3-yl]acetonitrile
CID 10879441
2-[2-[dimethyl(phenyl)silyl]-1H-indol-3-yl]acetonitrile
CID 46868534
2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone
CID 46379071
2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile
CID 11150357
2,3-bis[(4-chlorophenyl)sulfanyl]-1H-indole
CID 10453718
3-ethyl-1H-indole-2-carbonitrile
CID 89048363
3-benzyl-2-ethylsulfanyl-1H-indole
CID 11414484
2-(4-chlorophenyl)sulfanyl-3-methyl-1H-indole
CID 138983413
N-butan-2-yl-2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetamide
CID 46379077

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile (CID 177414346) is 2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile is N#CCc1c(Sc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile?
The InChIKey is COPNKAZMEIBDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S/c17-11-10-14-13-8-4-5-9-15(13)18-16(14)19-12-6-2-1-3-7-12/h1-9,18H,10H2.
What are the key properties of 2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile?
2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile has a molecular weight of 264.35 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 177414346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).