2-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]ethan-1-ol

• ChemBase ID: 306517
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: n1c([nH]c2c1cccc2)CSCCO
• Canonical SMILES: OCCSCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H12N2OS/c13-5-6-14-7-10-11-8-3-1-2-4-9(8)12-10/h1-4,13H,5-7H2,(H,11,12)
• InChIKey: FNVQKUQUOVDHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]ethanol
• Synonyms: 2-[(1H-benzimidazol-2-ylmethyl)thio]ethanol

Database IDs

• CAS Number: 5998-43-6
• MDL Number: MFCD05863652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.891171
• LogD (pH = 7.4): 1.0439504
• Log P: 1.046356
• Molar Refractivity: 58.3849 cm^3
• Polarizability: 23.860687 Å^3
• Polar Surface Area: 48.91 Å^2