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

• ChemBase ID: 61383
• Molecular Formular: C16H16N2O2S
• Molecular Mass: 300.37544
• Monoisotopic Mass: 300.09324876
• SMILES: c1(nc2c([nH]1)cccc2)SCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H16N2O2S/c1-19-14-8-4-5-9-15(14)20-10-11-21-16-17-12-6-2-3-7-13(12)18-16/h2-9H,10-11H2,1H3,(H,17,18)
• InChIKey: MWPZHSQYGBSDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00640536
• PubChem SID: 162027124
• PubChem CID: 1862004

CALCULATED PROPERTIES

• Acid pKa: 10.458623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7763443
• LogD (pH = 7.4): 3.7980425
• Log P: 3.798664
• Molar Refractivity: 84.4193 cm^3
• Polarizability: 34.198883 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false