ChemSpider 2D Image | 2-[(4-Chlorophenyl)sulfanyl]-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]ethanone | C16H21ClN2OS

2-[(4-Chlorophenyl)sulfanyl]-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]ethanone

  • Molecular FormulaC16H21ClN2OS
  • Average mass324.869 Da
  • Monoisotopic mass324.106323 Da
  • ChemSpider ID29582254

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[(4-Chlorophenyl)sulfanyl]-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]ethanone [ACD/IUPAC Name]
2-[(4-Chlorophényl)sulfanyl]-1-[(1R,6S)-9-méthyl-3,9-diazabicyclo[4.2.1]non-3-yl]éthanone [French] [ACD/IUPAC Name]
2-[(4-Chlorphenyl)sulfanyl]-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[(4-chlorophenyl)thio]-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]- [ACD/Index Name]
(1R*,6S*)-3-{[(4-chlorophenyl)thio]acetyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane

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

Density: 1.3±0.1 g/cm3
Boiling Point: 468.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.2±27.3 °C
Index of Refraction: 1.628
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.42
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 8.75
ACD/KOC (pH 7.4): 59.84
Polar Surface Area: 49 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 252.7±5.0 cm3

Click to predict properties on the Chemicalize site


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