4-[5-(benzylsulfanyl)-1,3,4-oxadiazol-2-yl]-2,6-dichloropyridine

• ChemBase ID: 86742
• Molecular Formular: C14H9Cl2N3OS
• Molecular Mass: 338.21176
• Monoisotopic Mass: 336.98433828
• SMILES: o1c(nnc1SCc1ccccc1)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1nnc(o1)SCc1ccccc1
• InChI: InChI=1S/C14H9Cl2N3OS/c15-11-6-10(7-12(16)17-11)13-18-19-14(20-13)21-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: BKFQHZQGWFACSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(benzylsulfanyl)-1,3,4-oxadiazol-2-yl]-2,6-dichloropyridine
• IUPAC Traditional name: 4-[5-(benzylsulfanyl)-1,3,4-oxadiazol-2-yl]-2,6-dichloropyridine
• Synonyms: 2-(benzylthio)-5-(2,6-dichloro-4-pyridyl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD00833084
• PubChem SID: 162073858
• PubChem CID: 2800096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3433895
• LogD (pH = 7.4): 4.3433895
• Log P: 4.3433895
• Molar Refractivity: 98.5545 cm^3
• Polarizability: 33.245487 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true