ChemSpider 2D Image | (5S,10R)-3-isothiocyanato-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene | C17H14N2S

(5S,10R)-3-isothiocyanato-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene

  • Molecular FormulaC17H14N2S
  • Average mass278.371 Da
  • Monoisotopic mass278.087769 Da
  • ChemSpider ID23172709

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,9R)-4-Isothiocyanato-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen [German] [ACD/IUPAC Name]
(1S,9R)-4-Isothiocyanato-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene [ACD/IUPAC Name]
(1S,9R)-4-Isothiocyanato-1-méthyl-16-azatétracyclo[7.6.1.02,7.010,15]hexadéca-2,4,6,10,12,14-hexaène [French] [ACD/IUPAC Name]
(5S,10R)-3-isothiocyanato-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene
5H-Dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-3-isothiocyanato-5-methyl-, (5S,10R)- [ACD/Index Name]
1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaen-4-yl isothiocyanate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL312471/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 416.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.4±28.7 °C
Index of Refraction: 1.716
Molar Refractivity: 84.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 28.51
ACD/KOC (pH 5.5): 135.62
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 738.86
ACD/KOC (pH 7.4): 3515.18
Polar Surface Area: 56 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 214.8±7.0 cm3

Click to predict properties on the Chemicalize site


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