2-sulfanyl-1H-1,3-benzodiazol-5-ol

• ChemBase ID: 170729
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: c1cc(cc2c1[nH]c(n2)S)O
• Canonical SMILES: Oc1ccc2c(c1)nc([nH]2)S
• InChI: InChI=1S/C7H6N2OS/c10-4-1-2-5-6(3-4)9-7(11)8-5/h1-3,10H,(H2,8,9,11)
• InChIKey: DFKVVBOVTVBURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-1H-1,3-benzodiazol-5-ol
• IUPAC Traditional name: 2-sulfanyl-1H-1,3-benzodiazol-5-ol
• Synonyms: 1,3-Dihydro-5-hydroxy-2H-benzimidazole-2-thione; 5-Hydroxy-2-mercaptobenzimidazole; 6-Hydroxy-2-mercaptobenzimidazole

Database IDs

• CAS Number: 92806-98-9
• PubChem SID: 164226639
• PubChem CID: 14622487

CALCULATED PROPERTIES

• Acid pKa: 7.803299
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.6338671
• LogD (pH = 7.4): 1.5912293
• Log P: 1.7333958
• Molar Refractivity: 44.4325 cm^3
• Polarizability: 18.308214 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow to Brown Solid

DETAILS

Toronto Research Chemicals - H945720

A metabolite of leminoprazole, a new proton pump inhibitor with potent cytoprotective effect on the gastric mucosa.