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

• ChemBase ID: 272336
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: N(c1c(SCC(C#N)C)cccc1)C(=O)CCl
• Canonical SMILES: N#CC(CSc1ccccc1NC(=O)CCl)C
• InChI: InChI=1S/C12H13ClN2OS/c1-9(7-14)8-17-11-5-3-2-4-10(11)15-12(16)6-13/h2-5,9H,6,8H2,1H3,(H,15,16)
• InChIKey: BSGWPQPEFQOTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380654
• PubChem SID: 164328246
• PubChem CID: 50987512

CALCULATED PROPERTIES

• Acid pKa: 12.5641775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5886703
• LogD (pH = 7.4): 2.5886676
• Log P: 2.5886703
• Molar Refractivity: 72.8201 cm^3
• Polarizability: 27.302233 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.754

Product Information

• Purity: 95%