3-(4-methylsulfanylphenyl)propanoic acid

C10H12O2S — CID 3801098

IUPAC3-(4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C10H12O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
InChIKeyASTVFRXZLBGVRL-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.43
Rot. Bonds4

About 3-(4-methylsulfanylphenyl)propanoic acid

3-(4-methylsulfanylphenyl)propanoic acid (PubChem CID 3801098) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)propanoic acid
PubChem CID3801098
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name3-(4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C10H12O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
InChIKeyASTVFRXZLBGVRL-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-methylsulfanylphenyl)propanoic 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 3-(4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-(4-methylsulfanylphenyl)propanoic acid (CID 3801098) is 3-(4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-(4-methylsulfanylphenyl)propanoic acid is CSc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)propanoic acid?
The InChIKey is ASTVFRXZLBGVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12).
What are the key properties of 3-(4-methylsulfanylphenyl)propanoic acid?
3-(4-methylsulfanylphenyl)propanoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 3801098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).