N,N-diethyl-6-sulfanylpyridine-3-sulfonamide

• ChemBase ID: 247806
• Molecular Formular: C9H14N2O2S2
• Molecular Mass: 246.34966
• Monoisotopic Mass: 246.0496697
• SMILES: S(=O)(=O)(c1cnc(S)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(nc1)S)CC
• InChI: InChI=1S/C9H14N2O2S2/c1-3-11(4-2)15(12,13)8-5-6-9(14)10-7-8/h5-7H,3-4H2,1-2H3,(H,10,14)
• InChIKey: TZFBNECUDBBASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655477
• PubChem SID: 164303716
• PubChem CID: 2560609

CALCULATED PROPERTIES

• Acid pKa: 7.2831316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2034072
• LogD (pH = 7.4): 0.86764896
• Log P: 1.2102369
• Molar Refractivity: 63.6729 cm^3
• Polarizability: 25.153543 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%