ChemSpider 2D Image | (1aS,4R,4aR,7S,7aR,7bR)-4-Isothiocyanato-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulene | C16H25NS

(1aS,4R,4aR,7S,7aR,7bR)-4-Isothiocyanato-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulene

  • Molecular FormulaC16H25NS
  • Average mass263.441 Da
  • Monoisotopic mass263.170776 Da
  • ChemSpider ID28287899

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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(1aS,4R,4aR,7S,7aR,7bR)-4-Isothiocyanato-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen [German] [ACD/IUPAC Name]
(1aS,4R,4aR,7S,7aR,7bR)-4-Isothiocyanato-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulene [ACD/IUPAC Name]
(1aS,4R,4aR,7S,7aR,7bR)-4-Isothiocyanato-1,1,4,7-tétraméthyldécahydro-1H-cyclopropa[e]azulène [French] [ACD/IUPAC Name]
1H-Cycloprop[e]azulene, decahydro-4-isothiocyanato-1,1,4,7-tetramethyl-, (1aS,4R,4aR,7S,7aR,7bR)- [ACD/Index Name]
(+)-10(R)-isothiocyanoalloaromodendrane
10-isothiocyanatoalloaromadendrane

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

Density: 1.2±0.1 g/cm3
Boiling Point: 346.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 172.0±26.5 °C
Index of Refraction: 1.622
Molar Refractivity: 79.3±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47516.52
ACD/KOC (pH 5.5): 77493.89
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 47516.52
ACD/KOC (pH 7.4): 77493.89
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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