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

• ChemBase ID: 247907
• Molecular Formular: C10H14N2O2S2
• Molecular Mass: 258.36036
• Monoisotopic Mass: 258.0496697
• SMILES: S(=O)(=O)(c1cnc(S)cc1)N1CCCCC1
• Canonical SMILES: Sc1ccc(cn1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C10H14N2O2S2/c13-16(14,12-6-2-1-3-7-12)9-4-5-10(15)11-8-9/h4-5,8H,1-3,6-7H2,(H,11,15)
• InChIKey: MNXQWRWGIOERRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655491
• PubChem SID: 164303817
• PubChem CID: 4962058

CALCULATED PROPERTIES

• Acid pKa: 7.280065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3401093
• LogD (pH = 7.4): 1.0028021
• Log P: 1.3469871
• Molar Refractivity: 66.3177 cm^3
• Polarizability: 26.269413 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 221°C
• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%