2-chloro-N-{2-[(cyanomethyl)sulfanyl]phenyl}acetamide

• ChemBase ID: 233137
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: N(c1c(SCC#N)cccc1)C(=O)CCl
• Canonical SMILES: N#CCSc1ccccc1NC(=O)CCl
• InChI: InChI=1S/C10H9ClN2OS/c11-7-10(14)13-8-3-1-2-4-9(8)15-6-5-12/h1-4H,6-7H2,(H,13,14)
• InChIKey: PSQPTDYINCRYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(cyanomethyl)sulfanyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[(cyanomethyl)sulfanyl]phenyl}acetamide
• Synonyms: 2-chloro-N-{2-[(cyanomethyl)thio]phenyl}acetamide

Database IDs

• MDL Number: MFCD06654996
• PubChem SID: 164289047
• PubChem CID: 3768052

CALCULATED PROPERTIES

• Acid pKa: 12.528254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6011153
• LogD (pH = 7.4): 1.6011124
• Log P: 1.6011155
• Molar Refractivity: 63.6446 cm^3
• Polarizability: 23.637384 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.116

Product Information

• Purity: 95%