4,5-dimethylthiophene-2-sulfonamide

• ChemBase ID: 247027
• Molecular Formular: C6H9NO2S2
• Molecular Mass: 191.27116
• Monoisotopic Mass: 191.00747053
• SMILES: S(=O)(=O)(c1sc(c(c1)C)C)N
• Canonical SMILES: Cc1sc(cc1C)S(=O)(=O)N
• InChI: InChI=1S/C6H9NO2S2/c1-4-3-6(10-5(4)2)11(7,8)9/h3H,1-2H3,(H2,7,8,9)
• InChIKey: RFXSVPDXWQGDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethylthiophene-2-sulfonamide
• IUPAC Traditional name: 4,5-dimethylthiophene-2-sulfonamide
• Synonyms: 4,5-dimethylthiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD18817153
• PubChem SID: 164302937
• PubChem CID: 15669341

CALCULATED PROPERTIES

• Acid pKa: 9.149856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6849105
• LogD (pH = 7.4): 1.6782192
• Log P: 1.6849967
• Molar Refractivity: 44.5791 cm^3
• Polarizability: 17.895102 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.128

Product Information

• Purity: 95%