3-(benzylsulfanyl)propanoic acid

• ChemBase ID: 60514
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(CCSCc1ccccc1)O
• Canonical SMILES: OC(=O)CCSCc1ccccc1
• InChI: InChI=1S/C10H12O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
• InChIKey: NDBNSZKHDMXOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(benzylsulfanyl)propanoic acid
• Synonyms: 3-(Benzylthio)propanoic acid

Database IDs

• CAS Number: 2899-66-3
• MDL Number: MFCD00020521
• PubChem SID: 162026255
• PubChem CID: 221428

CALCULATED PROPERTIES

• Acid pKa: 4.6351137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5359784
• LogD (pH = 7.4): -0.24122767
• Log P: 2.4554927
• Molar Refractivity: 54.3867 cm^3
• Polarizability: 21.263334 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false