2-(4-chloro-2-methylphenyl)sulfanylacetic acid

C9H9ClO2S — CID 7205

IUPAC2-(4-chloro-2-methylphenyl)sulfanylacetic acid
SMILESCc1cc(Cl)ccc1SCC(=O)O
InChIInChI=1S/C9H9ClO2S/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyGREQGIILILTWOH-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.83
Rot. Bonds3

About 2-(4-chloro-2-methylphenyl)sulfanylacetic acid

2-(4-chloro-2-methylphenyl)sulfanylacetic acid (PubChem CID 7205) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenyl)sulfanylacetic acid
PubChem CID7205
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name2-(4-chloro-2-methylphenyl)sulfanylacetic acid
SMILESCc1cc(Cl)ccc1SCC(=O)O
InChIInChI=1S/C9H9ClO2S/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyGREQGIILILTWOH-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-chloro-2-methylphenyl)sulfanylacetic 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-(4-chloro-2-methylphenyl)sulfanylacetic acid?
The IUPAC name of 2-(4-chloro-2-methylphenyl)sulfanylacetic acid (CID 7205) is 2-(4-chloro-2-methylphenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-chloro-2-methylphenyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-chloro-2-methylphenyl)sulfanylacetic acid is Cc1cc(Cl)ccc1SCC(=O)O.
What is the InChIKey of 2-(4-chloro-2-methylphenyl)sulfanylacetic acid?
The InChIKey is GREQGIILILTWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 2-(4-chloro-2-methylphenyl)sulfanylacetic acid?
2-(4-chloro-2-methylphenyl)sulfanylacetic acid has a molecular weight of 216.69 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenyl)sulfanylacetic acid is sourced from PubChem (CID 7205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).