2-(ethylsulfanyl)pyridine-3-carboxamide

• ChemBase ID: 78991
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: n1c(c(ccc1)C(=O)N)SCC
• Canonical SMILES: CCSc1ncccc1C(=O)N
• InChI: InChI=1S/C8H10N2OS/c1-2-12-8-6(7(9)11)4-3-5-10-8/h3-5H,2H2,1H3,(H2,9,11)
• InChIKey: YSSWIQWINOZESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(ethylsulfanyl)pyridine-3-carboxamide
• Synonyms: 2-(ethylthio)nicotinamide

Database IDs

• CAS Number: 175135-27-0
• MDL Number: MFCD00052903
• PubChem SID: 162043754
• PubChem CID: 2774536

CALCULATED PROPERTIES

• Acid pKa: 12.966752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0816514
• LogD (pH = 7.4): 1.081916
• Log P: 1.0819184
• Molar Refractivity: 50.8497 cm^3
• Polarizability: 19.01688 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%