2-[(4-acetamidophenyl)sulfanyl]acetic acid

• ChemBase ID: 233107
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: C(=O)(Nc1ccc(SCC(=O)O)cc1)C
• Canonical SMILES: OC(=O)CSc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C10H11NO3S/c1-7(12)11-8-2-4-9(5-3-8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
• InChIKey: CLURNAHOBWGZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-acetamidophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-acetamidophenyl)sulfanyl]acetic acid
• Synonyms: {[4-(acetylamino)phenyl]thio}acetic acid

Database IDs

• CAS Number: 3406-74-4
• MDL Number: MFCD01119438
• PubChem SID: 164289017
• PubChem CID: 3761687

CALCULATED PROPERTIES

• Acid pKa: 3.6359284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.85486346
• LogD (pH = 7.4): -2.3243392
• Log P: 1.0058228
• Molar Refractivity: 59.9121 cm^3
• Polarizability: 22.480871 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.903

Product Information

• Purity: 95%