ChemSpider 2D Image | (2E)-5-[(3aR,4R,6aS)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-pentenoic acid | C10H14N2O3S

(2E)-5-[(3aR,4R,6aS)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-pentenoic acid

  • Molecular FormulaC10H14N2O3S
  • Average mass242.295 Da
  • Monoisotopic mass242.072510 Da
  • ChemSpider ID78075819

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2E)-5-[(3aR,4R,6aS)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-pentenoic acid [ACD/IUPAC Name]
(2E)-5-[(3aR,4R,6aS)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-pentensäure [German] [ACD/IUPAC Name]
2-Pentenoic acid, 5-[(3aR,4R,6aS)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-, (2E)- [ACD/Index Name]
Acide (2E)-5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]-2-penténoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 96.6±6.0 kJ/mol
Flash Point: 312.4±25.9 °C
Index of Refraction: 1.568
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.78
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 186.3±3.0 cm3

Click to predict properties on the Chemicalize site


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