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

• ChemBase ID: 239387
• Molecular Formular: C8H9N3O2S2
• Molecular Mass: 243.30596
• Monoisotopic Mass: 243.01361854
• SMILES: c1(nc2c(n1C)ccc(S(=O)(=O)N)c2)S
• Canonical SMILES: Cn1c(S)nc2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C8H9N3O2S2/c1-11-7-3-2-5(15(9,12)13)4-6(7)10-8(11)14/h2-4H,1H3,(H,10,14)(H2,9,12,13)
• InChIKey: DERBQFJCXQRUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357888
• PubChem SID: 164295297
• PubChem CID: 4868366

CALCULATED PROPERTIES

• Acid pKa: 7.459823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8611234
• LogD (pH = 7.4): 0.6079586
• Log P: 0.86666805
• Molar Refractivity: 59.5062 cm^3
• Polarizability: 24.75858 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313 - 315°C
• Hydrophobicity(logP): 1.21

Product Information

• Purity: 95%