2-chloro-N-{2-[(4-methylphenyl)sulfanyl]ethyl}acetamide

• ChemBase ID: 249501
• Molecular Formular: C11H14ClNOS
• Molecular Mass: 243.75296
• Monoisotopic Mass: 243.04846275
• SMILES: C(=O)(NCCSc1ccc(cc1)C)CCl
• Canonical SMILES: ClCC(=O)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C11H14ClNOS/c1-9-2-4-10(5-3-9)15-7-6-13-11(14)8-12/h2-5H,6-8H2,1H3,(H,13,14)
• InChIKey: MBMIIHXJVPBDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(4-methylphenyl)sulfanyl]ethyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[(4-methylphenyl)sulfanyl]ethyl}acetamide
• Synonyms: 2-chloro-N-{2-[(4-methylphenyl)thio]ethyl}acetamide

Database IDs

• MDL Number: MFCD06655857
• PubChem SID: 164305411
• PubChem CID: 4962434

CALCULATED PROPERTIES

• Acid pKa: 13.284276
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4144056
• LogD (pH = 7.4): 2.414405
• Log P: 2.4144056
• Molar Refractivity: 66.2081 cm^3
• Polarizability: 25.53363 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 116°C
• Hydrophobicity(logP): 2.738

Product Information

• Purity: 95%