5-(chloromethyl)-3-[1-(ethylsulfanyl)ethyl]-1,2,4-oxadiazole

• ChemBase ID: 240274
• Molecular Formular: C7H11ClN2OS
• Molecular Mass: 206.69304
• Monoisotopic Mass: 206.02806166
• SMILES: n1c(noc1CCl)C(SCC)C
• Canonical SMILES: CCSC(c1noc(n1)CCl)C
• InChI: InChI=1S/C7H11ClN2OS/c1-3-12-5(2)7-9-6(4-8)11-10-7/h5H,3-4H2,1-2H3
• InChIKey: PDHBYUKLXUKRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-[1-(ethylsulfanyl)ethyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-[1-(ethylsulfanyl)ethyl]-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-[1-(ethylsulfanyl)ethyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD22392100
• PubChem SID: 164296184
• PubChem CID: 71756513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4020956
• LogD (pH = 7.4): 2.4020956
• Log P: 2.4020956
• Molar Refractivity: 52.2643 cm^3
• Polarizability: 19.60696 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.642

Product Information

• Purity: 95%