3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-2-(methylsulfanyl)pyridine

• ChemBase ID: 85906
• Molecular Formular: C9H8ClN3OS
• Molecular Mass: 241.69732
• Monoisotopic Mass: 241.00766057
• SMILES: n1c(c2cccnc2SC)onc1CCl
• Canonical SMILES: CSc1ncccc1c1onc(n1)CCl
• InChI: InChI=1S/C9H8ClN3OS/c1-15-9-6(3-2-4-11-9)8-12-7(5-10)13-14-8/h2-4H,5H2,1H3
• InChIKey: YDSPUOMNQKBJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-2-(methylsulfanyl)pyridine
• IUPAC Traditional name: 3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-2-(methylsulfanyl)pyridine
• Synonyms: 3-[3-(Chloromethyl)-1,2,4-oxadiazol-5-yl]-2-(methylthio)pyridine

Database IDs

• CAS Number: 252914-65-1
• MDL Number: MFCD01567022
• PubChem SID: 162073022
• PubChem CID: 2796760

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.984105
• LogD (pH = 7.4): 2.9843504
• Log P: 2.9843535
• Molar Refractivity: 72.0688 cm^3
• Polarizability: 23.43477 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C

Safety Information

• Storage Warning: Corrosive