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

• ChemBase ID: 249346
• Molecular Formular: C15H14ClNOS
• Molecular Mass: 291.79576
• Monoisotopic Mass: 291.04846275
• SMILES: N(c1c(SCc2ccccc2)cccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccccc1SCc1ccccc1
• InChI: InChI=1S/C15H14ClNOS/c16-10-15(18)17-13-8-4-5-9-14(13)19-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)
• InChIKey: ROJUSYBYXCXHIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6397-35-9
• MDL Number: MFCD06655725
• PubChem SID: 164305256
• PubChem CID: 4962299

CALCULATED PROPERTIES

• Acid pKa: 12.555069
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9972122
• LogD (pH = 7.4): 3.9972093
• Log P: 3.9972122
• Molar Refractivity: 83.0949 cm^3
• Polarizability: 31.504805 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): 3.701

Product Information

• Purity: 95%