ChemSpider 2D Image | (8alpha)-6-Methyl-8-[(2-pyridinylsulfanyl)methyl]-9,10-didehydroergoline | C21H21N3S

(8α)-6-Methyl-8-[(2-pyridinylsulfanyl)methyl]-9,10-didehydroergoline

  • Molecular FormulaC21H21N3S
  • Average mass347.477 Da
  • Monoisotopic mass347.145630 Da
  • ChemSpider ID24957270

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(8α)-6-Methyl-8-[(2-pyridinylsulfanyl)methyl]-9,10-didehydroergolin [German] [ACD/IUPAC Name]
(8α)-6-Methyl-8-[(2-pyridinylsulfanyl)methyl]-9,10-didehydroergoline [ACD/IUPAC Name]
(8α)-6-Méthyl-8-[(2-pyridinylsulfanyl)méthyl]-9,10-didéhydroergoline [French] [ACD/IUPAC Name]
Ergoline, 9,10-didehydro-6-methyl-8-[(2-pyridinylthio)methyl]-, (8α)- [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: 582.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.1±28.7 °C
Index of Refraction: 1.730
Molar Refractivity: 105.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 8.04
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 66.20
ACD/KOC (pH 7.4): 335.01
Polar Surface Area: 57 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 263.7±5.0 cm3

Click to predict properties on the Chemicalize site


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