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

• ChemBase ID: 249381
• Molecular Formular: C9H12N2O2S2
• Molecular Mass: 244.33378
• Monoisotopic Mass: 244.03401963
• SMILES: S(=O)(=O)(c1cnc(S)cc1)N1CCCC1
• Canonical SMILES: Sc1ccc(cn1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C9H12N2O2S2/c12-15(13,11-5-1-2-6-11)8-3-4-9(14)10-7-8/h3-4,7H,1-2,5-6H2,(H,10,14)
• InChIKey: ZBCZPAKIYXSDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655756
• PubChem SID: 164305291
• PubChem CID: 4962330

CALCULATED PROPERTIES

• Acid pKa: 7.1850452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89387643
• LogD (pH = 7.4): 0.5066563
• Log P: 0.9024185
• Molar Refractivity: 61.7167 cm^3
• Polarizability: 24.43666 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.303

Product Information

• Purity: 95%