ChemSpider 2D Image | (8beta)-6-Methyl-8-[(methylsulfanyl)methyl]ergoline | C17H22N2S

(8β)-6-Methyl-8-[(methylsulfanyl)methyl]ergoline

  • Molecular FormulaC17H22N2S
  • Average mass286.435 Da
  • Monoisotopic mass286.150360 Da
  • ChemSpider ID23976593

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(8β)-6-Methyl-8-[(methylsulfanyl)methyl]ergolin [German] [ACD/IUPAC Name]
(8β)-6-Methyl-8-[(methylsulfanyl)methyl]ergoline [ACD/IUPAC Name]
(8β)-6-Méthyl-8-[(méthylsulfanyl)méthyl]ergoline [French] [ACD/IUPAC Name]
Ergoline, 6-methyl-8-[(methylthio)methyl]-, (8β)- [ACD/Index Name]
(6aR,9R,10aR)-7-methyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
57202-76-3 [RN]
6-Methyl Pergolide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 470.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.4±25.9 °C
    Index of Refraction: 1.638
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 1.61
    ACD/KOC (pH 5.5): 9.24
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 79.81
    ACD/KOC (pH 7.4): 458.01
    Polar Surface Area: 44 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 245.5±3.0 cm3

    Click to predict properties on the Chemicalize site


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