2,2-dichloro-N-{2-[4-(methylsulfanyl)phenyl]-2-oxoethyl}acetamide

• ChemBase ID: 107267
• Molecular Formular: C11H11Cl2NO2S
• Molecular Mass: 292.18154
• Monoisotopic Mass: 290.98875496
• SMILES: CSc1ccc(cc1)C(=O)CNC(=O)C(Cl)Cl
• Canonical SMILES: CSc1ccc(cc1)C(=O)CNC(=O)C(Cl)Cl
• InChI: InChI=1S/C11H11Cl2NO2S/c1-17-8-4-2-7(3-5-8)9(15)6-14-11(16)10(12)13/h2-5,10H,6H2,1H3,(H,14,16)
• InChIKey: ZGYJARTYAABQMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N-{2-[4-(methylsulfanyl)phenyl]-2-oxoethyl}acetamide
• IUPAC Traditional name: 2,2-dichloro-N-{2-[4-(methylsulfanyl)phenyl]-2-oxoethyl}acetamide
• Synonyms: α-DICHLOROACETAMIDO-4-METHYLMERCAPTOACETOPHENONE

Database IDs

• PubChem SID: 162106009
• PubChem CID: 25113347

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2293048
• Log P: 2.3353555
• Molar Refractivity: 71.999 cm^3
• Polarizability: 27.583675 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.889837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.333791

DETAILS

MP Biomedicals - 05203132

MP Biomedicals Rare Chemical collection