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

• ChemBase ID: 249334
• Molecular Formular: C11H13Cl2NOS
• Molecular Mass: 278.19802
• Monoisotopic Mass: 277.0094904
• SMILES: C(=O)(NCCSCc1ccc(Cl)cc1)CCl
• Canonical SMILES: ClCC(=O)NCCSCc1ccc(cc1)Cl
• InChI: InChI=1S/C11H13Cl2NOS/c12-7-11(15)14-5-6-16-8-9-1-3-10(13)4-2-9/h1-4H,5-8H2,(H,14,15)
• InChIKey: MGPWYCXYSALRKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655717
• PubChem SID: 164305244
• PubChem CID: 4962289

CALCULATED PROPERTIES

• Acid pKa: 12.460205
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7478404
• LogD (pH = 7.4): 2.747837
• Log P: 2.7478404
• Molar Refractivity: 70.7083 cm^3
• Polarizability: 27.5249 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): 3.2

Product Information

• Purity: 95%