ChemSpider 2D Image | (6R,10bR)-6-[2-(Methylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline | C19H21NS

(6R,10bR)-6-[2-(Methylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

  • Molecular FormulaC19H21NS
  • Average mass295.442 Da
  • Monoisotopic mass295.139465 Da
  • ChemSpider ID23130143

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,10bR)-6-[2-(Methylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isochinolin [German] [ACD/IUPAC Name]
(6R,10bR)-6-[2-(Méthylsulfanyl)phényl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoléine [French] [ACD/IUPAC Name]
(6R,10bR)-6-[2-(Methylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline [ACD/IUPAC Name]
Pyrrolo[2,1-a]isoquinoline, 1,2,3,5,6,10b-hexahydro-6-[2-(methylthio)phenyl]-, (6R,10bR)- [ACD/Index Name]
6-(2-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
6-(2-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline;C4H4O4
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL416777/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 411.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.9±25.4 °C
Index of Refraction: 1.661
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 5.80
ACD/KOC (pH 5.5): 21.68
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 269.92
ACD/KOC (pH 7.4): 1009.03
Polar Surface Area: 29 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 248.0±5.0 cm3

Click to predict properties on the Chemicalize site


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