2-{[2-(2-methylphenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase ID: 61381
• Molecular Formular: C16H16N2OS
• Molecular Mass: 284.37604
• Monoisotopic Mass: 284.09833414
• SMILES: c1(nc2c([nH]1)cccc2)SCCOc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1OCCSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H16N2OS/c1-12-6-2-5-9-15(12)19-10-11-20-16-17-13-7-3-4-8-14(13)18-16/h2-9H,10-11H2,1H3,(H,17,18)
• InChIKey: AAPVCQWLJSSUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-methylphenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[2-(2-methylphenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[2-(2-Methylphenoxy)ethyl]thio}-1H-benzimidazole

Database IDs

• MDL Number: MFCD00621738
• PubChem SID: 162027122
• PubChem CID: 2772455

CALCULATED PROPERTIES

• Acid pKa: 10.458623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.447437
• LogD (pH = 7.4): 4.4691353
• Log P: 4.4697566
• Molar Refractivity: 82.9973 cm^3
• Polarizability: 33.47484 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false