N,N-dimethyl-6-sulfanylpyridine-3-sulfonamide

• ChemBase ID: 247377
• Molecular Formular: C7H10N2O2S2
• Molecular Mass: 218.2965
• Monoisotopic Mass: 218.01836957
• SMILES: S(=O)(=O)(c1cnc(S)cc1)N(C)C
• Canonical SMILES: Sc1ccc(cn1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C7H10N2O2S2/c1-9(2)13(10,11)6-3-4-7(12)8-5-6/h3-5H,1-2H3,(H,8,12)
• InChIKey: KXWCLTUJKJXRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-6-sulfanylpyridine-3-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-6-sulfanylpyridine-3-sulfonamide
• Synonyms: 6-mercapto-N,N-dimethylpyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD06655420
• PubChem SID: 164303287
• PubChem CID: 2560387

CALCULATED PROPERTIES

• Acid pKa: 7.0676947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48546547
• LogD (pH = 7.4): 0.03204603
• Log P: 0.496621
• Molar Refractivity: 54.1757 cm^3
• Polarizability: 21.489616 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.937

Product Information

• Purity: 95%