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

• ChemBase ID: 249451
• Molecular Formular: C10H11Cl2NOS
• Molecular Mass: 264.17144
• Monoisotopic Mass: 262.99384034
• SMILES: C(=O)(NCCSc1ccc(Cl)cc1)CCl
• Canonical SMILES: ClCC(=O)NCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11Cl2NOS/c11-7-10(14)13-5-6-15-9-3-1-8(12)2-4-9/h1-4H,5-7H2,(H,13,14)
• InChIKey: DWJLPYPCRJRTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104864-59-7
• MDL Number: MFCD01224764
• PubChem SID: 164305361
• PubChem CID: 3888339

CALCULATED PROPERTIES

• Acid pKa: 12.234934
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5050287
• LogD (pH = 7.4): 2.5050232
• Log P: 2.5050287
• Molar Refractivity: 65.9717 cm^3
• Polarizability: 25.67712 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): 3.008

Product Information

• Purity: 95%