ChemSpider 2D Image | (1R,2R,3S,6R)-3-{[2-(3-Methyl-3H-diaziren-3-yl)ethyl]sulfanyl}-7-oxabicyclo[4.1.0]hept-4-en-2-ol | C10H14N2O2S

(1R,2R,3S,6R)-3-{[2-(3-Methyl-3H-diaziren-3-yl)ethyl]sulfanyl}-7-oxabicyclo[4.1.0]hept-4-en-2-ol

  • Molecular FormulaC10H14N2O2S
  • Average mass226.295 Da
  • Monoisotopic mass226.077591 Da
  • ChemSpider ID114812748

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2R,3S,6R)-3-{[2-(3-Methyl-3H-diaziren-3-yl)ethyl]sulfanyl}-7-oxabicyclo[4.1.0]hept-4-en-2-ol [German] [ACD/IUPAC Name]
(1R,2R,3S,6R)-3-{[2-(3-Methyl-3H-diaziren-3-yl)ethyl]sulfanyl}-7-oxabicyclo[4.1.0]hept-4-en-2-ol [ACD/IUPAC Name]
(1R,2R,3S,6R)-3-{[2-(3-Méthyl-3H-diazirén-3-yl)éthyl]sulfanyl}-7-oxabicyclo[4.1.0]hept-4-én-2-ol [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]hept-4-en-2-ol, 3-[[2-(3-methyl-3H-diazirin-3-yl)ethyl]thio]-, (1R,2R,3S,6R)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 377.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.3±6.0 kJ/mol
Flash Point: 181.8±30.7 °C
Index of Refraction: 1.756
Molar Refractivity: 57.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.81
ACD/KOC (pH 5.5): 72.88
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.81
ACD/KOC (pH 7.4): 72.88
Polar Surface Area: 83 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 140.2±7.0 cm3

Click to predict properties on the Chemicalize site


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