N-[2-(benzylsulfanyl)ethyl]-2-chloroacetamide

• ChemBase ID: 249315
• Molecular Formular: C11H14ClNOS
• Molecular Mass: 243.75296
• Monoisotopic Mass: 243.04846275
• SMILES: C(=O)(NCCSCc1ccccc1)CCl
• Canonical SMILES: ClCC(=O)NCCSCc1ccccc1
• InChI: InChI=1S/C11H14ClNOS/c12-8-11(14)13-6-7-15-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
• InChIKey: QGJSOPHOJYANEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzylsulfanyl)ethyl]-2-chloroacetamide
• IUPAC Traditional name: N-[2-(benzylsulfanyl)ethyl]-2-chloroacetamide
• Synonyms: N-[2-(benzylthio)ethyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD03555860
• PubChem SID: 164305225
• PubChem CID: 4962273

CALCULATED PROPERTIES

• Acid pKa: 13.379203
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1437957
• LogD (pH = 7.4): 2.1437955
• Log P: 2.1437957
• Molar Refractivity: 65.9035 cm^3
• Polarizability: 25.627375 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.487

Product Information

• Purity: 95%