2-({[(3,4-dichlorophenyl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 41017
• Molecular Formular: C10H9Cl2NO3S
• Molecular Mass: 294.15436
• Monoisotopic Mass: 292.96801951
• SMILES: c1(cc(NC(=O)CSCC(=O)O)ccc1Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)Cl)CSCC(=O)O
• InChI: InChI=1S/C10H9Cl2NO3S/c11-7-2-1-6(3-8(7)12)13-9(14)4-17-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
• InChIKey: SJOZNQARCZFTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3,4-dichlorophenyl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(3,4-dichlorophenyl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: 2-{[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl}acetic acid; 2-{[2-(3,4-Dichloroanilino)-2-oxoethyl]-sulfanyl}acetic acid

Database IDs

• CAS Number: 70648-81-6
• MDL Number: MFCD00202283
• PubChem SID: 162045780
• PubChem CID: 737676

CALCULATED PROPERTIES

• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.5010953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20864794
• LogD (pH = 7.4): -1.1757889
• Log P: 2.1992695
• Molar Refractivity: 69.243 cm^3
• Polarizability: 26.407738 Å^3

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%