N-phenyl-2-sulfanylacetamide

• ChemBase ID: 54802
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: C(=O)(Nc1ccccc1)CS
• Canonical SMILES: SCC(=O)Nc1ccccc1
• InChI: InChI=1S/C8H9NOS/c10-8(6-11)9-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)
• InChIKey: DLVKRCGYGJZXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-2-sulfanylacetamide
• IUPAC Traditional name: N-phenyl-2-sulfanylacetamide
• Synonyms: 2-MERCAPTOACETANILIDE; THIOGLYCOLANILIDE; 2-mercapto-N-phenylacetamide; N-Phenyl-2-sulfanylacetamide

Database IDs

• CAS Number: 4822-44-0
• MDL Number: MFCD00014451
• PubChem SID: 162059565
• PubChem CID: 10382

CALCULATED PROPERTIES

• Acid pKa: 9.4472275
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.437476
• LogD (pH = 7.4): 1.4339237
• Log P: 1.4375216
• Molar Refractivity: 48.7502 cm^3
• Polarizability: 18.263962 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

DETAILS

MP Biomedicals - 05218765

MP Biomedicals Rare Chemical collection