2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(2-methanesulfonylethyl)acetamide

• ChemBase ID: 436818
• Molecular Formular: C12H16ClNO3S2
• Molecular Mass: 321.84334
• Monoisotopic Mass: 321.02601306
• SMILES: S(=O)(=O)(CCNC(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: O=C(NCCS(=O)(=O)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C12H16ClNO3S2/c1-19(16,17)7-6-14-12(15)9-18-8-10-4-2-3-5-11(10)13/h2-5H,6-9H2,1H3,(H,14,15)
• InChIKey: YICLTIFKONIARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(2-methanesulfonylethyl)acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(2-methanesulfonylethyl)acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-[2-(methylsulfonyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.379025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7113947
• LogD (pH = 7.4): 0.71139467
• Log P: 0.7113947
• Molar Refractivity: 79.3768 cm^3
• Polarizability: 31.751526 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -2.89
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 7