ChemSpider 2D Image | (±)-Alliin | C6H11NO3S

(±)-Alliin

  • Molecular FormulaC6H11NO3S
  • Average mass177.221 Da
  • Monoisotopic mass177.045959 Da
  • ChemSpider ID28296246

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(±)-Alliin
17795-26-5 [RN]
3-(Allylsulfinyl)-D-alanin [German] [ACD/IUPAC Name]
3-(Allylsulfinyl)-D-alanine [ACD/IUPAC Name]
3-(Allylsulfinyl)-D-alanine [French] [ACD/IUPAC Name]
D-Alanine, 3-(2-propen-1-ylsulfinyl)- [ACD/Index Name]
(??)-L-Alliin
(2S)-2-amino-3-prop-2-enylsulfinylpropanoic acid
(S)-3-(Allylsulphinyl)-L-alanine
1086136-22-2 [RN]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 416.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±6.0 kJ/mol
    Flash Point: 205.5±28.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 43.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.48
    ACD/LogD (pH 5.5): -3.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 100 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 70.4±3.0 dyne/cm
    Molar Volume: 130.9±3.0 cm3

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