ChemSpider 2D Image | 3-(4-Bromobenzoyl)-4-[(1Z)-1-(ethylsulfanyl)-1-propen-2-yl]-1,2,4-oxadiazol-5(4H)-one | C14H13BrN2O3S

3-(4-Bromobenzoyl)-4-[(1Z)-1-(ethylsulfanyl)-1-propen-2-yl]-1,2,4-oxadiazol-5(4H)-one

  • Molecular FormulaC14H13BrN2O3S
  • Average mass369.234 Da
  • Monoisotopic mass367.983032 Da
  • ChemSpider ID24719604

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,4-Oxadiazol-5(4H)-one, 3-(4-bromobenzoyl)-4-[(Z)-2-(ethylthio)-1-methylethenyl]- [ACD/Index Name]
3-(4-Brombenzoyl)-4-[(1Z)-1-(ethylsulfanyl)-1-propen-2-yl]-1,2,4-oxadiazol-5(4H)-on [German] [ACD/IUPAC Name]
3-(4-Bromobenzoyl)-4-[(1Z)-1-(ethylsulfanyl)-1-propen-2-yl]-1,2,4-oxadiazol-5(4H)-one [ACD/IUPAC Name]
3-(4-Bromobenzoyl)-4-[(1Z)-1-(éthylsulfanyl)-1-propén-2-yl]-1,2,4-oxadiazol-5(4H)-one [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL522080/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 442.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.4±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 87.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.47
ACD/KOC (pH 5.5): 1093.31
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.47
ACD/KOC (pH 7.4): 1093.31
Polar Surface Area: 84 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 242.9±7.0 cm3

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