3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile

C16H12N2S — CID 132941166

IUPAC3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile
SMILESCc1ccc(Sc2c[nH]c3ccc(C#N)cc23)cc1
InChIInChI=1S/C16H12N2S/c1-11-2-5-13(6-3-11)19-16-10-18-15-7-4-12(9-17)8-14(15)16/h2-8,10,18H,1H3
InChIKeyJFIDJNVNMKCYIL-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.50
Rot. Bonds2

About 3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile

3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile (PubChem CID 132941166) has the molecular formula C16H12N2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile
PubChem CID132941166
Molecular FormulaC16H12N2S
Molecular Weight264.35 g/mol
Exact Mass264.07
IUPAC Name3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile
SMILESCc1ccc(Sc2c[nH]c3ccc(C#N)cc23)cc1
InChIInChI=1S/C16H12N2S/c1-11-2-5-13(6-3-11)19-16-10-18-15-7-4-12(9-17)8-14(15)16/h2-8,10,18H,1H3
InChIKeyJFIDJNVNMKCYIL-UHFFFAOYSA-N
XLogP4.50
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile
CID 142472360
ethane;3-methyl-1H-indole-5-carbonitrile
CID 142817780
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile
CID 107919821
3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile
CID 123411352
3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
CID 11333292
4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]benzonitrile
CID 118515202
5-bromo-3-(4-phenylphenyl)sulfanyl-1H-indole
CID 155411151
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
2-(6-cyano-1H-indol-3-yl)-N-(4-methylphenyl)-2-oxoacetamide
CID 54771579
3-(3-fluoro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919798
3-(3-chloro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919914

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile (CID 132941166) is 3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile is Cc1ccc(Sc2c[nH]c3ccc(C#N)cc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile?
The InChIKey is JFIDJNVNMKCYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S/c1-11-2-5-13(6-3-11)19-16-10-18-15-7-4-12(9-17)8-14(15)16/h2-8,10,18H,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile?
3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile has a molecular weight of 264.35 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile is sourced from PubChem (CID 132941166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).