N-(2-chlorophenyl)-2-sulfanylacetamide

• ChemBase ID: 60815
• Molecular Formular: C8H8ClNOS
• Molecular Mass: 201.67322
• Monoisotopic Mass: 201.00151256
• SMILES: N(c1c(Cl)cccc1)C(=O)CS
• Canonical SMILES: SCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C8H8ClNOS/c9-6-3-1-2-4-7(6)10-8(11)5-12/h1-4,12H,5H2,(H,10,11)
• InChIKey: YWEROQPLZVORDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-2-sulfanylacetamide
• IUPAC Traditional name: N-(2-chlorophenyl)-2-sulfanylacetamide
• Synonyms: N-(2-Chlorophenyl)-2-mercaptoacetamide

Database IDs

• MDL Number: MFCD01995720
• PubChem SID: 162026556
• PubChem CID: 679489

CALCULATED PROPERTIES

• Acid pKa: 9.446733
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0415208
• LogD (pH = 7.4): 2.037964
• Log P: 2.0415664
• Molar Refractivity: 53.555 cm^3
• Polarizability: 20.160753 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