2-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 234684
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: C(=O)(Nc1cc(ccc1)C)CSCC(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)C)CSCC(=O)O
• InChI: InChI=1S/C11H13NO3S/c1-8-3-2-4-9(5-8)12-10(13)6-16-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: LNAMMVKVASNLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: ({2-[(3-methylphenyl)amino]-2-oxoethyl}thio)acetic acid

Database IDs

• MDL Number: MFCD04035062
• PubChem SID: 164290594
• PubChem CID: 1133363

CALCULATED PROPERTIES

• Acid pKa: 3.8749874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12521096
• LogD (pH = 7.4): -1.7217326
• Log P: 1.5046016
• Molar Refractivity: 64.6746 cm^3
• Polarizability: 24.262657 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 206°C
• Hydrophobicity(logP): 1.379

Product Information

• Purity: 95%