ChemSpider 2D Image | (2S,3S,4R,6R,8R)-4-Chloro-2-isothiocyanato-3,7,7-trimethyl-3-vinyl-10-azatetracyclo[6.6.1.1~2,6~.0~11,15~]hexadeca-1(15),11,13-triene-9,16-dione | C21H21ClN2O2S

(2S,3S,4R,6R,8R)-4-Chloro-2-isothiocyanato-3,7,7-trimethyl-3-vinyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),11,13-triene-9,16-dione

  • Molecular FormulaC21H21ClN2O2S
  • Average mass400.922 Da
  • Monoisotopic mass400.101227 Da
  • ChemSpider ID78440665

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3S,4R,6R,8R)-4-Chlor-2-isothiocyanato-3,7,7-trimethyl-3-vinyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),11,13-trien-9,16-dion [German] [ACD/IUPAC Name]
(2S,3S,4R,6R,8R)-4-Chloro-2-isothiocyanato-3,7,7-trimethyl-3-vinyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),11,13-triene-9,16-dione [ACD/IUPAC Name]
(2S,3S,4R,6R,8R)-4-Chloro-2-isothiocyanato-3,7,7-triméthyl-3-vinyl-10-azatétracyclo[6.6.1.12,6.011,15]hexadéca-1(15),11,13-triène-9,16-dione [French] [ACD/IUPAC Name]
4,8-Methano-2H-cyclonon[cd]indole-2,12-dione, 6-chloro-7-ethenyl-1,2a,3,4,5,6,7,8-octahydro-8-isothiocyanato-3,3,7-trimethyl-, (2aR,4R,6R,7S,8S)- [ACD/Index Name]
welwitindolinone B isothiocyanate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.5±30.1 °C
Index of Refraction: 1.678
Molar Refractivity: 109.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4270.99
ACD/KOC (pH 5.5): 13814.21
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4270.96
ACD/KOC (pH 7.4): 13814.10
Polar Surface Area: 91 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 291.1±7.0 cm3

Click to predict properties on the Chemicalize site


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