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

• ChemBase ID: 260880
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: C(=O)(C(Sc1ccc(NC(=O)C)cc1)C)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)SC(C(=O)O)C
• InChI: InChI=1S/C11H13NO3S/c1-7(11(14)15)16-10-5-3-9(4-6-10)12-8(2)13/h3-7H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: OLWFGPQNJWSRSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-acetamidophenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(4-acetamidophenyl)sulfanyl]propanoic acid
• Synonyms: 2-[(4-acetamidophenyl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD09741478
• PubChem SID: 164316790
• PubChem CID: 16794650

CALCULATED PROPERTIES

• Acid pKa: 3.69675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22735958
• LogD (pH = 7.4): -1.7321929
• Log P: 1.574587
• Molar Refractivity: 64.406 cm^3
• Polarizability: 24.313795 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.432

Product Information

• Purity: 95%