2-(methoxymethyl)-5-(phenylsulfanyl)-1H-1,3-benzodiazole

• ChemBase ID: 173047
• Molecular Formular: C15H14N2OS
• Molecular Mass: 270.34946
• Monoisotopic Mass: 270.08268408
• SMILES: c1ccc(cc1)Sc1cc2c(cc1)[nH]c(n2)COC
• Canonical SMILES: COCc1[nH]c2c(n1)cc(cc2)Sc1ccccc1
• InChI: InChI=1S/C15H14N2OS/c1-18-10-15-16-13-8-7-12(9-14(13)17-15)19-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: CFQMARFZCOQJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-5-(phenylsulfanyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(methoxymethyl)-5-(phenylsulfanyl)-1H-1,3-benzodiazole
• Synonyms: 2-(Methoxymethyl)-6-(phenylthio)-1H-benzimidazole; 2-(Methoxymethyl)-5-(phenylthio)-1H-benzimidazole

Database IDs

• CAS Number: 92114-71-1
• PubChem SID: 164228957
• PubChem CID: 13166633

CALCULATED PROPERTIES

• Acid pKa: 11.069406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3525095
• LogD (pH = 7.4): 3.3965206
• Log P: 3.3971968
• Molar Refractivity: 78.5467 cm^3
• Polarizability: 31.687843 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M264605

Febantel (F227000) impurity. Anthelmintic.

REFERENCES

• Wollweber, H., et al.: Arzneim.-Forsch., 34, 531 (1984)