2-chloro-N-(4-{[(2,4-dichlorophenyl)methyl]sulfanyl}phenyl)acetamide

• ChemBase ID: 44275
• Molecular Formular: C15H12Cl3NOS
• Molecular Mass: 360.68588
• Monoisotopic Mass: 358.97051805
• SMILES: c1(c(CSc2ccc(NC(=O)CCl)cc2)ccc(c1)Cl)Cl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)SCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H12Cl3NOS/c16-8-15(20)19-12-3-5-13(6-4-12)21-9-10-1-2-11(17)7-14(10)18/h1-7H,8-9H2,(H,19,20)
• InChIKey: OFWFYNNMCQUQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-{[(2,4-dichlorophenyl)methyl]sulfanyl}phenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-{[(2,4-dichlorophenyl)methyl]sulfanyl}phenyl)acetamide
• Synonyms: 2-Chloro-N-{4-[(2,4-dichlorobenzyl)sulfanyl]-phenyl}acetamide; 2-chloro-N-{4-[(2,4-dichlorobenzyl)sulfanyl]phenyl}acetamide; 2-Chloro-N-{4-[(2,4-dichlorobenzyl)thio]phenyl}acetamide

Database IDs

• MDL Number: MFCD09027119
• PubChem SID: 162049038
• PubChem CID: 24213878

CALCULATED PROPERTIES

• Acid pKa: 13.480925
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.205302
• LogD (pH = 7.4): 5.2053013
• Log P: 5.205302
• Molar Refractivity: 92.7045 cm^3
• Polarizability: 35.282322 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 114 - 115 °C; 114-115°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%