2-{[(phenylcarbamoyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 41015
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: C(=O)(Nc1ccccc1)CSCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1)CSCC(=O)O
• InChI: InChI=1S/C10H11NO3S/c12-9(6-15-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
• InChIKey: ABHZTPDZBMDHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(phenylcarbamoyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(phenylcarbamoyl)methyl]sulfanyl}acetic acid
• Synonyms: 2-[(2-Anilino-2-oxoethyl)sulfanyl]acetic acid

Database IDs

• CAS Number: 70648-87-2
• MDL Number: MFCD00202279
• PubChem SID: 162045778
• PubChem CID: 737673

CALCULATED PROPERTIES

• Acid pKa: 3.9692488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5478469
• LogD (pH = 7.4): -2.1852617
• Log P: 0.99118024
• Molar Refractivity: 59.6334 cm^3
• Polarizability: 22.504644 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%