ChemSpider 2D Image | (1S,4S,4aR,8aS)-1-Isopropyl-4-isothiocyanato-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene | C16H25NS

(1S,4S,4aR,8aS)-1-Isopropyl-4-isothiocyanato-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene

  • Molecular FormulaC16H25NS
  • Average mass263.441 Da
  • Monoisotopic mass263.170776 Da
  • ChemSpider ID23339895

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,4S,4aR,8aS)-1-Isopropyl-4-isothiocyanato-4,7-diméthyl-1,2,3,4,4a,5,6,8a-octahydronaphtalène [French] [ACD/IUPAC Name]
(1S,4S,4aR,8aS)-1-Isopropyl-4-isothiocyanato-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene [ACD/IUPAC Name]
(1S,4S,4aR,8aS)-1-Isopropyl-4-isothiocyanato-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalin [German] [ACD/IUPAC Name]
(1R,4S,7S,10S)-10-isothiocyanato-4-amorphene
(1R,6S,7S,10S)-10-isothiocyanato-4-amorphene
(1S,4S,4aR,8aS)-4-isothiocyanato-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457458/
naphthalene, 1,2,3,4,4a,7,8,8a-octahydro-1-isothiocyanato-1,6-dimethyl-4-(1-methylethyl)-, (1S,4S,4aS,8aR)- [ACD/Index Name]

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

Density: 1.1±0.0 g/cm3
Boiling Point: 354.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 57.6±0.0 kJ/mol
Flash Point: 177.7±0.0 °C
Index of Refraction: 1.568
Molar Refractivity: 81.4±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 113360.43
ACD/KOC (pH 5.5): 144398.31
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 113360.43
ACD/KOC (pH 7.4): 144398.31
Polar Surface Area: 44 Å2
Polarizability: 32.3±0.0 10-24cm3
Surface Tension: 33.1±0.0 dyne/cm
Molar Volume: 248.4±0.0 cm3

Click to predict properties on the Chemicalize site


Advertisement