ChemSpider 2D Image | 8-[(4-Fluorophenyl)sulfanyl]-7-{2-[(4-fluorophenyl)sulfanyl]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C21H18F2N4O2S2

8-[(4-Fluorophenyl)sulfanyl]-7-{2-[(4-fluorophenyl)sulfanyl]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC21H18F2N4O2S2
  • Average mass460.520 Da
  • Monoisotopic mass460.083923 Da
  • ChemSpider ID23786048

More details:

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

1H-Purine-2,6-dione, 8-[(4-fluorophenyl)thio]-7-[2-[(4-fluorophenyl)thio]ethyl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
8-[(4-Fluorophenyl)sulfanyl]-7-{2-[(4-fluorophenyl)sulfanyl]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(4-Fluorophényl)sulfanyl]-7-{2-[(4-fluorophényl)sulfanyl]éthyl}-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-[(4-Fluorphenyl)sulfanyl]-7-{2-[(4-fluorphenyl)sulfanyl]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 647.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.3±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 120.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1382.68
ACD/KOC (pH 5.5): 6162.08
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1382.68
ACD/KOC (pH 7.4): 6162.08
Polar Surface Area: 109 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 321.1±7.0 cm3

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