N-(4-methylphenyl)-2-sulfanylacetamide

• ChemBase ID: 60814
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: C(=O)(Nc1ccc(cc1)C)CS
• Canonical SMILES: SCC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C9H11NOS/c1-7-2-4-8(5-3-7)10-9(11)6-12/h2-5,12H,6H2,1H3,(H,10,11)
• InChIKey: VLDODKDSYUJVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-2-sulfanylacetamide
• IUPAC Traditional name: N-(4-methylphenyl)-2-sulfanylacetamide
• Synonyms: 2-Mercapto-N-(4-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD00115445
• PubChem SID: 162026555
• PubChem CID: 294418

CALCULATED PROPERTIES

• Acid pKa: 9.44724
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9508975
• LogD (pH = 7.4): 1.9473451
• Log P: 1.950943
• Molar Refractivity: 53.7914 cm^3
• Polarizability: 20.028297 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