2-chloro-N-{2-[(1-cyanopropan-2-yl)sulfanyl]phenyl}acetamide

• ChemBase ID: 272339
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: N(c1c(SC(CC#N)C)cccc1)C(=O)CCl
• Canonical SMILES: N#CCC(Sc1ccccc1NC(=O)CCl)C
• InChI: InChI=1S/C12H13ClN2OS/c1-9(6-7-14)17-11-5-3-2-4-10(11)15-12(16)8-13/h2-5,9H,6,8H2,1H3,(H,15,16)
• InChIKey: MTHFTOSIFISKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(1-cyanopropan-2-yl)sulfanyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[(1-cyanopropan-2-yl)sulfanyl]phenyl}acetamide
• Synonyms: 2-chloro-N-{2-[(1-cyanopropan-2-yl)sulfanyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD18380656
• PubChem SID: 164328249
• PubChem CID: 50986588

CALCULATED PROPERTIES

• Acid pKa: 12.556519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3584812
• LogD (pH = 7.4): 2.3584783
• Log P: 2.3584812
• Molar Refractivity: 72.7136 cm^3
• Polarizability: 27.302631 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.754

Product Information

• Purity: 95%