2,5-dimethylthiophene-3-sulfonamide

• ChemBase ID: 265682
• Molecular Formular: C6H9NO2S2
• Molecular Mass: 191.27116
• Monoisotopic Mass: 191.00747053
• SMILES: c1(S(=O)(=O)N)c(sc(c1)C)C
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C6H9NO2S2/c1-4-3-6(5(2)10-4)11(7,8)9/h3H,1-2H3,(H2,7,8,9)
• InChIKey: YKWISFQVVASOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylthiophene-3-sulfonamide
• IUPAC Traditional name: 2,5-dimethylthiophene-3-sulfonamide
• Synonyms: 2,5-dimethylthiophene-3-sulfonamide

Database IDs

• MDL Number: MFCD09736812
• PubChem SID: 164321592
• PubChem CID: 13425729

CALCULATED PROPERTIES

• Acid pKa: 9.918166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6514255
• LogD (pH = 7.4): 1.6502752
• Log P: 1.6514401
• Molar Refractivity: 45.4343 cm^3
• Polarizability: 17.891373 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.178

Product Information

• Purity: 95%