2-chloro-N-[2-(prop-2-en-1-ylsulfanyl)phenyl]acetamide

• ChemBase ID: 249378
• Molecular Formular: C11H12ClNOS
• Molecular Mass: 241.73708
• Monoisotopic Mass: 241.03281269
• SMILES: N(c1c(SCC=C)cccc1)C(=O)CCl
• Canonical SMILES: C=CCSc1ccccc1NC(=O)CCl
• InChI: InChI=1S/C11H12ClNOS/c1-2-7-15-10-6-4-3-5-9(10)13-11(14)8-12/h2-6H,1,7-8H2,(H,13,14)
• InChIKey: BZSMZBXSTLUBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(prop-2-en-1-ylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(prop-2-en-1-ylsulfanyl)phenyl]acetamide
• Synonyms: N-[2-(allylthio)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD06655753
• PubChem SID: 164305288
• PubChem CID: 4962328

CALCULATED PROPERTIES

• Acid pKa: 12.556589
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.003989
• LogD (pH = 7.4): 3.0039861
• Log P: 3.003989
• Molar Refractivity: 67.645 cm^3
• Polarizability: 25.358007 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%