N-(2,4-dichlorophenyl)-2-sulfanylacetamide

• ChemBase ID: 60817
• Molecular Formular: C8H7Cl2NOS
• Molecular Mass: 236.11828
• Monoisotopic Mass: 234.96254021
• SMILES: N(c1c(cc(cc1)Cl)Cl)C(=O)CS
• Canonical SMILES: SCC(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H7Cl2NOS/c9-5-1-2-7(6(10)3-5)11-8(12)4-13/h1-3,13H,4H2,(H,11,12)
• InChIKey: JEMVBIAKJHVUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichlorophenyl)-2-sulfanylacetamide
• IUPAC Traditional name: N-(2,4-dichlorophenyl)-2-sulfanylacetamide
• Synonyms: N-(2,4-Dichlorophenyl)-2-mercaptoacetamide

Database IDs

• MDL Number: MFCD00847296
• PubChem SID: 162026558
• PubChem CID: 5155404

CALCULATED PROPERTIES

• Acid pKa: 9.446722
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.6455655
• LogD (pH = 7.4): 2.6420088
• Log P: 2.645611
• Molar Refractivity: 58.3598 cm^3
• Polarizability: 22.08297 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false