5-[(4-methylpiperazin-1-yl)sulfonyl]pyridine-2-thiol

• ChemBase ID: 249338
• Molecular Formular: C10H15N3O2S2
• Molecular Mass: 273.375
• Monoisotopic Mass: 273.06056874
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cnc(S)cc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc(nc1)S
• InChI: InChI=1S/C10H15N3O2S2/c1-12-4-6-13(7-5-12)17(14,15)9-2-3-10(16)11-8-9/h2-3,8H,4-7H2,1H3,(H,11,16)
• InChIKey: YTWZQZFAIKAHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methylpiperazin-1-yl)sulfonyl]pyridine-2-thiol
• IUPAC Traditional name: 5-(4-methylpiperazin-1-ylsulfonyl)pyridine-2-thiol
• Synonyms: 5-[(4-methylpiperazin-1-yl)sulfonyl]pyridine-2-thiol

Database IDs

• MDL Number: MFCD06655719
• PubChem SID: 164305248
• PubChem CID: 4962291

CALCULATED PROPERTIES

• Acid pKa: 7.222557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2212329
• LogD (pH = 7.4): -0.05367975
• Log P: 0.11087013
• Molar Refractivity: 70.2258 cm^3
• Polarizability: 27.798859 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.43

Product Information

• Purity: 95%