ChemSpider 2D Image | 3-Thietanylideneacetonitrile | C5H5NS

3-Thietanylideneacetonitrile

  • Molecular FormulaC5H5NS
  • Average mass111.165 Da
  • Monoisotopic mass111.014267 Da
  • ChemSpider ID27475299

More details:

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

2-(Thietan-3-ylidene)acetonitrile
3-Thietanylidenacetonitril [German] [ACD/IUPAC Name]
3-Thietanylideneacetonitrile [ACD/IUPAC Name]
3-Thiétanylidèneacétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-(3-thietanylidene)- [ACD/Index Name]
MFCD20486591 [MDL number]
61890-05-9 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 258.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.6±3.0 kJ/mol
    Flash Point: 109.9±25.4 °C
    Index of Refraction: 1.743
    Molar Refractivity: 32.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.07
    ACD/KOC (pH 5.5): 95.10
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.07
    ACD/KOC (pH 7.4): 95.10
    Polar Surface Area: 49 Å2
    Polarizability: 13.0±0.5 10-24cm3
    Surface Tension: 85.2±3.0 dyne/cm
    Molar Volume: 81.1±3.0 cm3

    Click to predict properties on the Chemicalize site


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