Found 37 results

Search term: MF = 'C_{22}H_{32}N_{2}S'
ChemSpider 2D Image | (1S,3aR,4S,6S,6aS,9aS,9bR)-6-(2-Isothiocyanato-2-methylpropyl)-1,4-dimethyl-7-methylenedodecahydro-1H-phenalene-1-carbonitrile | C22H32N2S

(1S,3aR,4S,6S,6aS,9aS,9bR)-6-(2-Isothiocyanato-2-methylpropyl)-1,4-dimethyl-7-methylenedodecahydro-1H-phenalene-1-carbonitrile

  • Molecular FormulaC22H32N2S
  • Average mass356.568 Da
  • Monoisotopic mass356.228607 Da
  • ChemSpider ID23339639

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3aR,4S,6S,6aS,9aS,9bR)-6-(2-Isothiocyanato-2-methylpropyl)-1,4-dimethyl-7-methylendodecahydro-1H-phenalen-1-carbonitril [German] [ACD/IUPAC Name]
(1S,3aR,4S,6S,6aS,9aS,9bR)-6-(2-Isothiocyanato-2-methylpropyl)-1,4-dimethyl-7-methylenedodecahydro-1H-phenalene-1-carbonitrile [ACD/IUPAC Name]
(1S,3aR,4S,6S,6aS,9aS,9bR)-6-(2-Isothiocyanato-2-méthylpropyl)-1,4-diméthyl-7-méthylènedodécahydro-1H-phénalène-1-carbonitrile [French] [ACD/IUPAC Name]
1H-Phenalene-1-carbonitrile, dodecahydro-6-(2-isothiocyanato-2-methylpropyl)-1,4-dimethyl-7-methylene-, (1S,3aR,4S,6S,6aS,9aS,9bR)- [ACD/Index Name]
(1S,3aR,3a1R,4S,6S,6aS,9aS)-6-(2-isothiocyanato-2-methylpropyl)-1,4-dimethyl-7-methylenedodecahydro-1H-phenalene-1-carbonitrile
(1S,3aR,4S,6S,6aS,9aS,9bR)-6-(2-isothiocyanato-2-methylpropyl)-1,4-dimethyl-7-methylidenedodecahydro-1H-phenalene-1-carbonitrile
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL469285/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.5±26.8 °C
Index of Refraction: 1.600
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 96324.02
ACD/KOC (pH 5.5): 128509.82
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 96324.02
ACD/KOC (pH 7.4): 128509.82
Polar Surface Area: 68 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 317.7±7.0 cm3

Click to predict properties on the Chemicalize site


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