3-(4-Chlorophenyl)-5-[2-(methylsulfinyl)phenyl]-1,2,4-oxadiazole
Basic information
- CAS
339015-66-6- Standard SMILES
CS(=O)c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1- InChIKey
BQUZSLPVXJROTR-UHFFFAOYSA-N- Molecular formula
- C15H11ClN2O2S
- Average molar mass
- 318.8 g/mol
Names & identifiers
- Preferred name
- 3-(4-Chlorophenyl)-5-[2-(methylsulfinyl)phenyl]-1,2,4-oxadiazole
- IUPAC
- 3-(4-chlorophenyl)-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole
- English name
- 2-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl methyl sulfoxide
- Molecular formula
- C15H11ClN2O2S
- Molecular weight
- 318.78
Names & synonyms
339015-66-63-(4-chlorophenyl)-5-[2-(methylsulfinyl)phenyl]-1,2,4-oxadiazole3-(4-chlorophenyl)-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole3-(4-chlorophenyl)-5-(2-methanesulfinylphenyl)-1,2,4-oxadiazoleMLS000695083CHEMBL1492856HMS2648L04AKOS0051009807L-566SSMR0003347152-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl methyl sulfoxide1,2,4-Oxadiazole, 3-(4-chlorophenyl)-5-[2-(methylsulfinyl)phenyl]-
Database identifiers
- CAS
339015-66-6- ChEMBL
CHEMBL1492856
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 75.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 377
Physicochemical properties
- Boiling point
- 534.1 · 534.1±60.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- -3.22 · -3.22±0.44(Predicted)
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Compound notes
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