1-ethyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 242215
• Molecular Formular: C9H11N3O2S2
• Molecular Mass: 257.33254
• Monoisotopic Mass: 257.02926861
• SMILES: c1(nc2c(n1CC)ccc(S(=O)(=O)N)c2)S
• Canonical SMILES: CCn1c(S)nc2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C9H11N3O2S2/c1-2-12-8-4-3-6(16(10,13)14)5-7(8)11-9(12)15/h3-5H,2H2,1H3,(H,11,15)(H2,10,13,14)
• InChIKey: XDOCFDUXHGWHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: 1-ethyl-2-sulfanyl-1,3-benzodiazole-5-sulfonamide
• Synonyms: 1-ethyl-2-mercapto-1H-benzimidazole-5-sulfonamide

Database IDs

• MDL Number: MFCD06368825
• PubChem SID: 164298125
• PubChem CID: 4961642

CALCULATED PROPERTIES

• Acid pKa: 7.5441837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.218786
• LogD (pH = 7.4): 0.9996527
• Log P: 1.2234759
• Molar Refractivity: 64.2548 cm^3
• Polarizability: 26.595142 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%