ChemSpider 2D Image | Allyl (2S)-2-[(2S,3R)-3-acetoxy-1-oxo-2-butanyl]-2,3-dihydro-1,3-thiazole-4-carboxylate | C13H17NO5S

Allyl (2S)-2-[(2S,3R)-3-acetoxy-1-oxo-2-butanyl]-2,3-dihydro-1,3-thiazole-4-carboxylate

  • Molecular FormulaC13H17NO5S
  • Average mass299.343 Da
  • Monoisotopic mass299.082733 Da
  • ChemSpider ID35033694
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S)-2-[(2S,3R)-3-Acétoxy-1-oxo-2-butanyl]-2,3-dihydro-1,3-thiazole-4-carboxylate d'allyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-[(1S,2R)-2-(acetyloxy)-1-formylpropyl]-2,3-dihydro-, 2-propen-1-yl ester, (2S)- [ACD/Index Name]
Allyl (2S)-2-[(2S,3R)-3-acetoxy-1-oxo-2-butanyl]-2,3-dihydro-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Allyl-(2S)-2-[(2S,3R)-3-acetoxy-1-oxo-2-butanyl]-2,3-dihydro-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
Prop-2-En-1-Yl (2s)-2-[(2s,3r)-3-(Acetyloxy)-1-Oxobutan-2-Yl]-2,3-Dihydro-1,3-Thiazole-4-Carboxylate
(5s,6s)-6-[(r)acetoxyeth-2-yl]-penem-3-carboxylatepropane

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 441.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.5±28.7 °C
Index of Refraction: 1.523
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.48
ACD/KOC (pH 5.5): 132.55
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.48
ACD/KOC (pH 7.4): 132.56
Polar Surface Area: 107 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 244.0±3.0 cm3

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