3-[(methylsulfanyl)methyl]benzoic acid

• ChemBase ID: 249401
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: C(=O)(c1cc(CSC)ccc1)O
• Canonical SMILES: CSCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H10O2S/c1-12-6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: OSXILDVPLLSASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylsulfanyl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(methylsulfanyl)methyl]benzoic acid
• Synonyms: 3-[(methylthio)methyl]benzoic acid

Database IDs

• MDL Number: MFCD06655776
• PubChem SID: 164305311
• PubChem CID: 4962349

CALCULATED PROPERTIES

• Acid pKa: 4.035358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0262915
• LogD (pH = 7.4): -0.63658196
• Log P: 2.5018575
• Molar Refractivity: 50.8097 cm^3
• Polarizability: 19.391926 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.593

Product Information

• Purity: 95%