ChemSpider 2D Image | (2Z)-2-[(2aR,2bS,5R,5aR,6aR)-2a,5-Dimethyloctahydrocyclobuta[a]pentalen-6(2H)-ylidene]-1-propanethiol | C15H24S

(2Z)-2-[(2aR,2bS,5R,5aR,6aR)-2a,5-Dimethyloctahydrocyclobuta[a]pentalen-6(2H)-ylidene]-1-propanethiol

  • Molecular FormulaC15H24S
  • Average mass236.416 Da
  • Monoisotopic mass236.159866 Da
  • ChemSpider ID31126213

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2Z)-2-[(2aR,2bS,5R,5aR,6aR)-2a,5-Dimethyloctahydrocyclobuta[a]pentalen-6(2H)-yliden]-1-propanthiol [German] [ACD/IUPAC Name]
(2Z)-2-[(2aR,2bS,5R,5aR,6aR)-2a,5-Dimethyloctahydrocyclobuta[a]pentalen-6(2H)-ylidene]-1-propanethiol [ACD/IUPAC Name]
(2Z)-2-[(2aR,2bS,5R,5aR,6aR)-2a,5-Diméthyloctahydrocyclobuta[a]pentalén-6(2H)-ylidène]-1-propanethiol [French] [ACD/IUPAC Name]
1-Propanethiol, 2-[(2aR,2bS,5R,5aR,6aR)-octahydro-2a,5-dimethylcyclobuta[a]pentalen-6(2H)-ylidene]-, (2Z)- [ACD/Index Name]
kelsoenethiol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 322.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 130.9±9.5 °C
Index of Refraction: 1.546
Molar Refractivity: 72.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8350.46
ACD/KOC (pH 5.5): 22322.61
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8321.41
ACD/KOC (pH 7.4): 22244.95
Polar Surface Area: 39 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 230.1±3.0 cm3

Click to predict properties on the Chemicalize site


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