2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile

C14H17NS — CID 107930985

IUPAC2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile
SMILESCc1ccc(SCC2CCCC2)c(C#N)c1
InChIInChI=1S/C14H17NS/c1-11-6-7-14(13(8-11)9-15)16-10-12-4-2-3-5-12/h6-8,12H,2-5,10H2,1H3
InChIKeyWTWYTMCQIZJEJF-UHFFFAOYSA-N
MW231.36 g/mol
LogP4.15
Rot. Bonds3

About 2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile

2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile (PubChem CID 107930985) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile
PubChem CID107930985
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile
SMILESCc1ccc(SCC2CCCC2)c(C#N)c1
InChIInChI=1S/C14H17NS/c1-11-6-7-14(13(8-11)9-15)16-10-12-4-2-3-5-12/h6-8,12H,2-5,10H2,1H3
InChIKeyWTWYTMCQIZJEJF-UHFFFAOYSA-N
XLogP4.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-(2-methylpropylsulfanyl)benzonitrile
CID 82265016
2-(cyclopentylmethoxy)-5-methylbenzonitrile
CID 107928225
(2-cyano-4-methylphenyl) thiocyanate
CID 142372966
5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile
CID 114017354
3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372989
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile
CID 63512288
2-(cyclohexylmethylamino)-4-methylbenzonitrile
CID 62308973
1-[4-(cyclopentylmethylsulfanyl)-3-methylphenyl]-N-methylmethanamine
CID 55240605
2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile
CID 107931026
4-(cyclopentylmethylsulfanyl)-2-methylaniline
CID 63119416
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
CID 114017353
2-[(2-ethylsulfanylcyclopentyl)amino]-5-methylbenzonitrile
CID 114121561

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile?
The IUPAC name of 2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile (CID 107930985) is 2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile?
The canonical SMILES for 2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile is Cc1ccc(SCC2CCCC2)c(C#N)c1.
What is the InChIKey of 2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile?
The InChIKey is WTWYTMCQIZJEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-11-6-7-14(13(8-11)9-15)16-10-12-4-2-3-5-12/h6-8,12H,2-5,10H2,1H3.
What are the key properties of 2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile?
2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile has a molecular weight of 231.36 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile is sourced from PubChem (CID 107930985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).