2-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 41016
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: C(=O)(Nc1ccc(cc1)C)CSCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CSCC(=O)O
• InChI: InChI=1S/C11H13NO3S/c1-8-2-4-9(5-3-8)12-10(13)6-16-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: RXHIHKOQEFDAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: 2-{[2-oxo-2-(4-toluidino)ethyl]sulfanyl}acetic acid; 2-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)acetic acid; 2-{[2-Oxo-2-(4-toluidino)ethyl]sulfanyl}-acetic acid

Database IDs

• CAS Number: 338409-62-4
• MDL Number: MFCD00202280
• PubChem SID: 162045779
• PubChem CID: 737675

CALCULATED PROPERTIES

• Acid pKa: 3.997259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.007511934
• LogD (pH = 7.4): -1.6560385
• Log P: 1.5046016
• Molar Refractivity: 64.6746 cm^3
• Polarizability: 24.262257 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 111 °C; 110-111°C
• Hydrophobicity(logP): 1.379

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%