6-(sulfanylmethyl)pyridine-2-carboxamide

• ChemBase ID: 248750
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: n1c(C(=O)N)cccc1CS
• Canonical SMILES: SCc1cccc(n1)C(=O)N
• InChI: InChI=1S/C7H8N2OS/c8-7(10)6-3-1-2-5(4-11)9-6/h1-3,11H,4H2,(H2,8,10)
• InChIKey: NEHIPPXPXVUHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(sulfanylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 6-(sulfanylmethyl)pyridine-2-carboxamide
• Synonyms: 6-(sulfanylmethyl)pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD20718771
• PubChem SID: 164304660
• PubChem CID: 71758576

CALCULATED PROPERTIES

• Acid pKa: 9.7599
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.34996414
• LogD (pH = 7.4): 0.34824395
• Log P: 0.3499996
• Molar Refractivity: 45.0282 cm^3
• Polarizability: 17.176006 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 0.416

Product Information

• Purity: 95%