3-[(2-phenylethenyl)sulfanyl]propanoic acid

• ChemBase ID: 85514
• Molecular Formular: C11H12O2S
• Molecular Mass: 208.27678
• Monoisotopic Mass: 208.05580062
• SMILES: O=C(CCS/C=C/c1ccccc1)O
• Canonical SMILES: OC(=O)CCS/C=C/c1ccccc1
• InChI: InChI=1S/C11H12O2S/c12-11(13)7-9-14-8-6-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,12,13)
• InChIKey: KFDYJVLPKDVZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-phenylethenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(2-phenylethenyl)sulfanyl]propanoic acid
• Synonyms: 3-(Styrylthio)propanoic acid

Database IDs

• CAS Number: 175205-21-7
• MDL Number: MFCD00068080
• PubChem SID: 162072630
• PubChem CID: 5702439

CALCULATED PROPERTIES

• Acid pKa: 4.507871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5215874
• LogD (pH = 7.4): -0.2480334
• Log P: 2.554572
• Molar Refractivity: 59.4266 cm^3
• Polarizability: 22.945694 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true