ChemSpider 2D Image | (3aR,7aR)-5-Chloro-1-[(2S)-4-phenyl-2-butanyl]-3a,7a-dihydro-1H-benzimidazole-2-thiol | C17H19ClN2S

(3aR,7aR)-5-Chloro-1-[(2S)-4-phenyl-2-butanyl]-3a,7a-dihydro-1H-benzimidazole-2-thiol

  • Molecular FormulaC17H19ClN2S
  • Average mass318.864 Da
  • Monoisotopic mass318.095734 Da
  • ChemSpider ID62622967
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3aR,7aR)-5-Chlor-1-[(2S)-4-phenyl-2-butanyl]-3a,7a-dihydro-1H-benzimidazol-2-thiol [German] [ACD/IUPAC Name]
(3aR,7aR)-5-Chloro-1-[(2S)-4-phenyl-2-butanyl]-3a,7a-dihydro-1H-benzimidazole-2-thiol [ACD/IUPAC Name]
(3aR,7aR)-5-Chloro-1-[(2S)-4-phényl-2-butanyl]-3a,7a-dihydro-1H-benzimidazole-2-thiol [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-thiol, 5-chloro-3a,7a-dihydro-1-[(1S)-1-methyl-3-phenylpropyl]-, (3aR,7aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 449.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 225.8±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 92.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 4.04
ACD/KOC (pH 5.5): 18.43
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 4.04
ACD/KOC (pH 7.4): 18.43
Polar Surface Area: 54 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 253.4±7.0 cm3

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