ChemSpider 2D Image | (3S,3aR,3bS,4R,7S)-4-(2-Isothiocyanato-2-propanyl)-3,7-dimethyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzene | C16H25NS

(3S,3aR,3bS,4R,7S)-4-(2-Isothiocyanato-2-propanyl)-3,7-dimethyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzene

  • Molecular FormulaC16H25NS
  • Average mass263.441 Da
  • Monoisotopic mass263.170776 Da
  • ChemSpider ID32743180

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3S,3aR,3bS,4R,7S)-4-(2-Isothiocyanato-2-propanyl)-3,7-dimethyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzene [ACD/IUPAC Name]
(3S,3aR,3bS,4R,7S)-4-(2-Isothiocyanato-2-propanyl)-3,7-diméthyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzène [French] [ACD/IUPAC Name]
(3S,3aR,3bS,4R,7S)-4-(2-Isothiocyanato-2-propanyl)-3,7-dimethyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzol [German] [ACD/IUPAC Name]
1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, octahydro-4-(1-isothiocyanato-1-methylethyl)-3,7-dimethyl-, (3S,3aR,3bS,4R,7S)- [ACD/Index Name]
3-oxo-axisonitrile

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

Density: 1.2±0.1 g/cm3
Boiling Point: 364.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 184.9±27.1 °C
Index of Refraction: 1.622
Molar Refractivity: 79.3±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37207.30
ACD/KOC (pH 5.5): 65048.77
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37207.30
ACD/KOC (pH 7.4): 65048.77
Polar Surface Area: 44 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 37.1±7.0 dyne/cm
Molar Volume: 225.3±7.0 cm3

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