2-[(2-phenylethenyl)sulfanyl]acetic acid

• ChemBase ID: 85512
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: O=C(O)CS/C=C/c1ccccc1
• Canonical SMILES: OC(=O)CS/C=C/c1ccccc1
• InChI: InChI=1S/C10H10O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)
• InChIKey: IUEVBKDVPSQVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-phenylethenyl)sulfanyl]acetic acid; 2-{[(E)-2-phenylethenyl]sulfanyl}acetic acid
• IUPAC Traditional name: [(2-phenylethenyl)sulfanyl]acetic acid; {[(E)-2-phenylethenyl]sulfanyl}acetic acid
• Synonyms: 2-(Styrylthio)acetic acid

Database IDs

• CAS Number: 13435-97-7
• MDL Number: MFCD00068078
• PubChem SID: 162072628
• PubChem CID: 5474136

CALCULATED PROPERTIES

• Acid pKa: 4.361547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9428326
• LogD (pH = 7.4): -0.8073402
• Log P: 2.1100035
• Molar Refractivity: 54.8256 cm^3
• Polarizability: 21.105585 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%