N-(2-chloro-4-methylphenyl)-2-sulfanylacetamide

• ChemBase ID: 78720
• Molecular Formular: C9H10ClNOS
• Molecular Mass: 215.6998
• Monoisotopic Mass: 215.01716263
• SMILES: N(c1c(cc(cc1)C)Cl)C(=O)CS
• Canonical SMILES: SCC(=O)Nc1ccc(cc1Cl)C
• InChI: InChI=1S/C9H10ClNOS/c1-6-2-3-8(7(10)4-6)11-9(12)5-13/h2-4,13H,5H2,1H3,(H,11,12)
• InChIKey: BZVCBRFUHPDTHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-methylphenyl)-2-sulfanylacetamide
• IUPAC Traditional name: N-(2-chloro-4-methylphenyl)-2-sulfanylacetamide
• Synonyms: N1-(2-chloro-4-methylphenyl)-2-mercaptoacetamide

Database IDs

• MDL Number: MFCD00115544
• PubChem SID: 162043483
• PubChem CID: 2774177

CALCULATED PROPERTIES

• Acid pKa: 9.446912
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.5549421
• LogD (pH = 7.4): 2.551387
• Log P: 2.5549877
• Molar Refractivity: 58.5962 cm^3
• Polarizability: 21.920328 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true