5-[(tert-butyldimethylsilyl)oxy]-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 163364
• Molecular Formular: C13H20N2OSSi
• Molecular Mass: 280.4612
• Monoisotopic Mass: 280.1065608
• SMILES: c1cc(cc2c1[nH]c(n2)S)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: Sc1[nH]c2c(n1)cc(cc2)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C13H20N2OSSi/c1-13(2,3)18(4,5)16-9-6-7-10-11(8-9)15-12(17)14-10/h6-8H,1-5H3,(H2,14,15,17)
• InChIKey: JRVIGGBAUFWAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(tert-butyldimethylsilyl)oxy]-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-[(tert-butyldimethylsilyl)oxy]-1H-1,3-benzodiazole-2-thiol
• Synonyms: 1,3-Dihydro-5-(tert-Butyldimethylsilyl)oxy-2H-benzimidazole-2-thione; 5-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-1,3-dihydro-2H-benzimidazole-2-thione; 5-(tert-Butyldimethylsilyl)oxy-2-mercaptobenzimidazole

Database IDs

• PubChem SID: 162257499
• PubChem CID: 57476941

CALCULATED PROPERTIES

• Acid pKa: 8.1213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0654383
• LogD (pH = 7.4): 4.100467
• Log P: 4.1753
• Molar Refractivity: 74.2806 cm^3
• Polarizability: 32.37574 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Green Solid

DETAILS

Toronto Research Chemicals - B691495

Protected leminoprazole metabolite