N-(3,5-dichlorophenyl)-2-sulfanylacetamide

• ChemBase ID: 78867
• Molecular Formular: C8H7Cl2NOS
• Molecular Mass: 236.11828
• Monoisotopic Mass: 234.96254021
• SMILES: N(c1cc(cc(c1)Cl)Cl)C(=O)CS
• Canonical SMILES: SCC(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H7Cl2NOS/c9-5-1-6(10)3-7(2-5)11-8(12)4-13/h1-3,13H,4H2,(H,11,12)
• InChIKey: VOGOHSQXQBVMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dichlorophenyl)-2-sulfanylacetamide
• IUPAC Traditional name: N-(3,5-dichlorophenyl)-2-sulfanylacetamide
• Synonyms: N1-(3,5-dichlorophenyl)-2-mercaptoacetamide

Database IDs

• MDL Number: MFCD00277357
• PubChem SID: 162043630
• PubChem CID: 2774372

CALCULATED PROPERTIES

• Acid pKa: 9.447165
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.6455655
• LogD (pH = 7.4): 2.6420126
• Log P: 2.645611
• Molar Refractivity: 58.3598 cm^3
• Polarizability: 22.075535 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true