N-(2-sulfanylphenyl)acetamide

• ChemBase ID: 58315
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: c1ccc(c(c1)NC(=O)C)S
• Canonical SMILES: CC(=O)Nc1ccccc1S
• InChI: InChI=1S/C8H9NOS/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)
• InChIKey: LRMIGNJYNHKUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-sulfanylphenyl)acetamide
• IUPAC Traditional name: N-(2-sulfanylphenyl)acetamide
• Synonyms: N-(2-Mercaptophenyl)acetamide

Database IDs

• MDL Number: MFCD15146459
• PubChem SID: 162063078
• PubChem CID: 11252219

CALCULATED PROPERTIES

• Acid pKa: 6.155288
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2209746
• LogD (pH = 7.4): 0.2550902
• Log P: 1.3041633
• Molar Refractivity: 48.9308 cm^3
• Polarizability: 18.248972 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false