2-phenyl-2-sulfanylacetic acid

• ChemBase ID: 237361
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: C(=O)(C(c1ccccc1)S)O
• Canonical SMILES: SC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)
• InChIKey: QYIGFZOHYGYBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-sulfanylacetic acid
• IUPAC Traditional name: phenyl(sulfanyl)acetic acid
• Synonyms: 2-phenyl-2-sulfanylacetic acid

Database IDs

• MDL Number: MFCD11109159
• PubChem SID: 164293271
• PubChem CID: 10464709

CALCULATED PROPERTIES

• Acid pKa: 4.178381
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6004485
• LogD (pH = 7.4): -1.1114516
• Log P: 1.9396491
• Molar Refractivity: 44.8308 cm^3
• Polarizability: 17.581339 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.417

Product Information

• Purity: 95%