ChemSpider 2D Image | 1-{3a-[(Dimethylamino)methyl]-5-[(methylsulfanyl)acetyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl}-4-(2-thienyl)-1-butanone | C20H31N3O2S2

1-{3a-[(Dimethylamino)methyl]-5-[(methylsulfanyl)acetyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl}-4-(2-thienyl)-1-butanone

  • Molecular FormulaC20H31N3O2S2
  • Average mass409.609 Da
  • Monoisotopic mass409.185760 Da
  • ChemSpider ID71271610

More details:

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

1-{3a-[(Dimethylamino)methyl]-5-[(methylsulfanyl)acetyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl}-4-(2-thienyl)-1-butanon [German] [ACD/IUPAC Name]
1-{3a-[(Dimethylamino)methyl]-5-[(methylsulfanyl)acetyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl}-4-(2-thienyl)-1-butanone [ACD/IUPAC Name]
1-{3a-[(Diméthylamino)méthyl]-5-[2-(méthylsulfanyl)acétyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl}-4-(2-thiényl)-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[3a-[(dimethylamino)methyl]hexahydro-5-[2-(methylthio)acetyl]pyrrolo[3,4-c]pyrrol-2(1H)-yl]-4-(2-thienyl)- [ACD/Index Name]
N,N-dimethyl-1-[2-[(methylthio)acetyl]-5-[4-(2-thienyl)butanoyl]hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]methanamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 306.9±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.77
Polar Surface Area: 97 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 337.3±3.0 cm3

Click to predict properties on the Chemicalize site


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