N-(2-chloroacetyl)-3-(phenylsulfanyl)propanamide

• ChemBase ID: 231432
• Molecular Formular: C11H12ClNO2S
• Molecular Mass: 257.73648
• Monoisotopic Mass: 257.02772731
• SMILES: N(C(=O)CCSc1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)CCSc1ccccc1
• InChI: InChI=1S/C11H12ClNO2S/c12-8-11(15)13-10(14)6-7-16-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14,15)
• InChIKey: DQZUDJVZWLAAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-3-(phenylsulfanyl)propanamide
• IUPAC Traditional name: N-(2-chloroacetyl)-3-(phenylsulfanyl)propanamide
• Synonyms: 2-Chloro-N-(3-phenylsulfanyl-propionyl)-acetamide

Database IDs

• MDL Number: MFCD03969506
• PubChem SID: 164287342
• PubChem CID: 2400862

CALCULATED PROPERTIES

• Acid pKa: 10.539928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9316866
• LogD (pH = 7.4): 1.9313796
• Log P: 1.9316906
• Molar Refractivity: 65.7914 cm^3
• Polarizability: 25.713305 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.083

Product Information

• Purity: 95%