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

• ChemBase ID: 41318
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: C(=O)(NCc1ccc(Cl)cc1)CSCC(=O)O
• Canonical SMILES: O=C(CSCC(=O)O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClNO3S/c12-9-3-1-8(2-4-9)5-13-10(14)6-17-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
• InChIKey: YRBOSRDVVKCJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[(4-chlorophenyl)methyl]carbamoyl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({[(4-chlorophenyl)methyl]carbamoyl}methyl)sulfanyl]acetic acid
• Synonyms: 2-({2-[(4-chlorobenzyl)amino]-2-oxoethyl}sulfanyl)acetic acid; 2-({2-[(4-Chlorobenzyl)amino]-2-oxoethyl}sulfanyl) acetic acid

Database IDs

• CAS Number: 338421-25-3
• MDL Number: MFCD00202308
• PubChem SID: 162046081
• PubChem CID: 2763893

CALCULATED PROPERTIES

• Acid pKa: 3.8801668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32268772
• LogD (pH = 7.4): -1.9215953
• Log P: 1.3021296
• Molar Refractivity: 67.4924 cm^3
• Polarizability: 26.26338 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 147 °C; 144-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%