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Search term: PKDHUFYOPRGLEU (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Benzoylthiomethylecgonine | C17H21NO3S

Benzoylthiomethylecgonine

  • Molecular FormulaC17H21NO3S
  • Average mass319.418 Da
  • Monoisotopic mass319.124207 Da
  • ChemSpider ID26286895

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,3S,5S)-3-(Benzoylsulfanyl)-8-méthyl-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
287488-21-5 [RN]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoylthio)-8-methyl-, methyl ester, (1R,2S,3S,5S)- [ACD/Index Name]
Benzoylthiomethylecgonine [Wiki]
Methyl (1R,2S,3S,5S)-3-(benzoylsulfanyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl (1R,2S,3S,5S)-3-(benzoylthio)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Methyl-(1R,2S,3S,5S)-3-(benzoylsulfanyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 206.0±28.7 °C
Index of Refraction: 1.599
Molar Refractivity: 87.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.24
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 2.92
ACD/KOC (pH 7.4): 25.21
Polar Surface Area: 72 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 255.8±5.0 cm3

Click to predict properties on the Chemicalize site


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