5-(benzyloxy)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 161726
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: c1cc(cc2c1[nH]c(n2)S)OCc1ccccc1
• Canonical SMILES: Sc1[nH]c2c(n1)cc(cc2)OCc1ccccc1
• InChI: InChI=1S/C14H12N2OS/c18-14-15-12-7-6-11(8-13(12)16-14)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,15,16,18)
• InChIKey: URZVNGKRWWMOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-(benzyloxy)-1H-1,3-benzodiazole-2-thiol
• Synonyms: 5-Benzyloxy-2-mercaptobenzimidazole; 1,3-Dihydro-5-(phenylmethoxy)-2H-benzimidazole-2-thione

Database IDs

• CAS Number: 465546-82-1
• PubChem SID: 162255861
• PubChem CID: 10515238

CALCULATED PROPERTIES

• Acid pKa: 7.9118066
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.517313
• LogD (pH = 7.4): 3.4909563
• Log P: 3.603763
• Molar Refractivity: 73.5274 cm^3
• Polarizability: 29.848898 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Methanol
• Apperance: Light Yellow Solid
• Melting Point: 228-230°C