5-(pyrrolidine-1-carbonyl)pyridine-2-thiol

• ChemBase ID: 253766
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: C(=O)(c1cnc(S)cc1)N1CCCC1
• Canonical SMILES: Sc1ccc(cn1)C(=O)N1CCCC1
• InChI: InChI=1S/C10H12N2OS/c13-10(12-5-1-2-6-12)8-3-4-9(14)11-7-8/h3-4,7H,1-2,5-6H2,(H,11,14)
• InChIKey: SRWHCIKMKOGGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidine-1-carbonyl)pyridine-2-thiol
• IUPAC Traditional name: 5-(pyrrolidine-1-carbonyl)pyridine-2-thiol
• Synonyms: 5-(pyrrolidin-1-ylcarbonyl)pyridine-2-thiol

Database IDs

• MDL Number: MFCD09389743
• PubChem SID: 164309676
• PubChem CID: 17476062

CALCULATED PROPERTIES

• Acid pKa: 7.62143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1437354
• LogD (pH = 7.4): 0.9524153
• Log P: 1.147028
• Molar Refractivity: 58.6372 cm^3
• Polarizability: 21.962154 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.033

Product Information

• Purity: 95%