2-[(2-oxo-2-phenylethyl)sulfanyl]acetic acid

• ChemBase ID: 266194
• Molecular Formular: C10H10O3S
• Molecular Mass: 210.2496
• Monoisotopic Mass: 210.03506518
• SMILES: C(=O)(O)CSCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CSCC(=O)O
• InChI: InChI=1S/C10H10O3S/c11-9(6-14-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
• InChIKey: NNNVHZPLMZHPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-2-phenylethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-oxo-2-phenylethyl)sulfanyl]acetic acid
• Synonyms: 2-[(2-oxo-2-phenylethyl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD00460379
• PubChem SID: 164322104
• PubChem CID: 290218

CALCULATED PROPERTIES

• Acid pKa: 3.8931534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3011777
• LogD (pH = 7.4): -1.9059976
• Log P: 1.3111174
• Molar Refractivity: 55.1732 cm^3
• Polarizability: 21.342726 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.166

Product Information

• Purity: 95%