2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid

C13H16O2S — CID 63099135

IUPAC2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCc1cccc(SC2CCCC2C(=O)O)c1
InChIInChI=1S/C13H16O2S/c1-9-4-2-5-10(8-9)16-12-7-3-6-11(12)13(14)15/h2,4-5,8,11-12H,3,6-7H2,1H3,(H,14,15)
InChIKeyQZRCHDYIXTXXCS-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.34
Rot. Bonds3

About 2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid

2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 63099135) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID63099135
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCc1cccc(SC2CCCC2C(=O)O)c1
InChIInChI=1S/C13H16O2S/c1-9-4-2-5-10(8-9)16-12-7-3-6-11(12)13(14)15/h2,4-5,8,11-12H,3,6-7H2,1H3,(H,14,15)
InChIKeyQZRCHDYIXTXXCS-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid (CID 63099135) is 2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid is Cc1cccc(SC2CCCC2C(=O)O)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is QZRCHDYIXTXXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-9-4-2-5-10(8-9)16-12-7-3-6-11(12)13(14)15/h2,4-5,8,11-12H,3,6-7H2,1H3,(H,14,15).
What are the key properties of 2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 236.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 63099135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).