6-sulfanylpyridine-3-sulfonamide

• ChemBase ID: 253526
• Molecular Formular: C5H6N2O2S2
• Molecular Mass: 190.24334
• Monoisotopic Mass: 189.98706944
• SMILES: S(=O)(=O)(c1cnc(S)cc1)N
• Canonical SMILES: Sc1ccc(cn1)S(=O)(=O)N
• InChI: InChI=1S/C5H6N2O2S2/c6-11(8,9)4-1-2-5(10)7-3-4/h1-3H,(H,7,10)(H2,6,8,9)
• InChIKey: UEQZJFFYNRNGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-sulfanylpyridine-3-sulfonamide
• IUPAC Traditional name: 6-sulfanylpyridine-3-sulfonamide
• Synonyms: 6-mercaptopyridine-3-sulfonamide

Database IDs

• CAS Number: 10298-20-1
• MDL Number: MFCD01416573
• PubChem SID: 164309436
• PubChem CID: 16227875

CALCULATED PROPERTIES

• Acid pKa: 6.787303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.028256817
• LogD (pH = 7.4): -0.59617037
• Log P: 0.049268868
• Molar Refractivity: 44.3823 cm^3
• Polarizability: 17.835741 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): -1.969

Product Information

• Purity: 95%