N-(pyridin-2-yl)-2-sulfanylacetamide

• ChemBase ID: 234840
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: N(C(=O)CS)c1ncccc1
• Canonical SMILES: SCC(=O)Nc1ccccn1
• InChI: InChI=1S/C7H8N2OS/c10-7(5-11)9-6-3-1-2-4-8-6/h1-4,11H,5H2,(H,8,9,10)
• InChIKey: BTRDLRKEWMLYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-yl)-2-sulfanylacetamide
• IUPAC Traditional name: N-(pyridin-2-yl)-2-sulfanylacetamide
• Synonyms: N-(pyridin-2-yl)-2-sulfanylacetamide

Database IDs

• MDL Number: MFCD16170521
• PubChem SID: 164290750
• PubChem CID: 315375

CALCULATED PROPERTIES

• Acid pKa: 9.445365
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8003266
• LogD (pH = 7.4): 0.8105141
• Log P: 0.81430674
• Molar Refractivity: 46.9068 cm^3
• Polarizability: 17.377693 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.515

Product Information

• Purity: 95%