3-(sulfanylmethyl)benzoic acid

• ChemBase ID: 253205
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: C(=O)(c1cc(CS)ccc1)O
• Canonical SMILES: SCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H8O2S/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,11H,5H2,(H,9,10)
• InChIKey: ASCWVQXSKGOWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(sulfanylmethyl)benzoic acid
• IUPAC Traditional name: 3-(sulfanylmethyl)benzoic acid
• Synonyms: 3-(mercaptomethyl)benzoic acid

Database IDs

• MDL Number: MFCD10686660
• PubChem SID: 164309115
• PubChem CID: 11321189

CALCULATED PROPERTIES

• Acid pKa: 4.0355206
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6394238
• LogD (pH = 7.4): -1.0246785
• Log P: 2.1148484
• Molar Refractivity: 46.1587 cm^3
• Polarizability: 17.548985 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.157

Product Information

• Purity: 95%