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

• ChemBase ID: 307754
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: N(c1c(SCC(=O)O)cccc1)C(=O)C
• Canonical SMILES: OC(=O)CSc1ccccc1NC(=O)C
• InChI: InChI=1S/C10H11NO3S/c1-7(12)11-8-4-2-3-5-9(8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
• InChIKey: JNBUZEDLPGRPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-acetamidophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-acetamidophenyl)sulfanyl]acetic acid
• Synonyms: {[2-(acetylamino)phenyl]thio}acetic acid

Database IDs

• CAS Number: 915920-17-1
• MDL Number: MFCD07432734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62421614
• LogD (pH = 7.4): -2.2206297
• Log P: 1.0058228
• Molar Refractivity: 59.9121 cm^3
• Polarizability: 22.48557 Å^3
• Polar Surface Area: 66.4 Å^2