2-chloro-N-[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]acetamide

• ChemBase ID: 82703
• Molecular Formular: C9H9Cl2NO2S
• Molecular Mass: 266.14426
• Monoisotopic Mass: 264.97310489
• SMILES: S(=NC(=O)CCl)(=O)(c1ccc(cc1)Cl)C
• Canonical SMILES: ClCC(=O)N=S(=O)(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C9H9Cl2NO2S/c1-15(14,12-9(13)6-10)8-4-2-7(11)3-5-8/h2-5H,6H2,1H3
• InChIKey: JKWOSHPEGQQQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]acetamide
• Synonyms: N1-[1-(4-chlorophenyl)-1-methyl-1-oxo-lambda~6~-sulphanylidene]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00096962
• PubChem SID: 162069822
• PubChem CID: 2778976

CALCULATED PROPERTIES

• Acid pKa: 16.12637
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5041094
• LogD (pH = 7.4): 1.5041094
• Log P: 1.5041094
• Molar Refractivity: 61.0426 cm^3
• Polarizability: 24.526785 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true