ChemSpider 2D Image | (6aR,9S,10aR)-7-Methyl-9-[(methylsulfanyl)methyl]-4,6a,7,8,9,10a-hexahydro-6H-indolo[3,4-gh][1,4]benzoxazine | C16H20N2OS

(6aR,9S,10aR)-7-Methyl-9-[(methylsulfanyl)methyl]-4,6a,7,8,9,10a-hexahydro-6H-indolo[3,4-gh][1,4]benzoxazine

  • Molecular FormulaC16H20N2OS
  • Average mass288.408 Da
  • Monoisotopic mass288.129639 Da
  • ChemSpider ID88298307

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6aR,9S,10aR)-7-Methyl-9-[(methylsulfanyl)methyl]-4,6a,7,8,9,10a-hexahydro-6H-indolo[3,4-gh][1,4]benzoxazin [German] [ACD/IUPAC Name]
(6aR,9S,10aR)-7-Methyl-9-[(methylsulfanyl)methyl]-4,6a,7,8,9,10a-hexahydro-6H-indolo[3,4-gh][1,4]benzoxazine [ACD/IUPAC Name]
(6aR,9S,10aR)-7-Méthyl-9-[(méthylsulfanyl)méthyl]-4,6a,7,8,9,10a-hexahydro-6H-indolo[3,4-gh][1,4]benzoxazine [French] [ACD/IUPAC Name]
6H-Indolo[3,4-gh][1,4]benzoxazine, 4,6a,7,8,9,10a-hexahydro-7-methyl-9-[(methylthio)methyl]-, (6aR,9S,10aR)- [ACD/Index Name]
134377-22-3 [RN]

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

RU 41656 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.4±27.3 °C
Index of Refraction: 1.640
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 24.48
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 83.48
ACD/KOC (pH 7.4): 722.11
Polar Surface Area: 54 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 236.6±3.0 cm3

Click to predict properties on the Chemicalize site


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