ChemSpider 2D Image | 5-[(4S)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl](3,3,4,4-~2~H_4_)pentanoic acid | C10H12D4N2O3S

5-[(4S)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl](3,3,4,4-2H4)pentanoic acid

  • Molecular FormulaC10H12D4N2O3S
  • Average mass248.335 Da
  • Monoisotopic mass248.113266 Da
  • ChemSpider ID113059890

  • defined stereocentres - 1 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

1H-Thieno[3,4-d]imidazole-4-pentanoic-β,β,γ,γ-d4 acid, hexahydro-2-oxo-, (4S)- [ACD/Index Name]
5-[(4S)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl](3,3,4,4-2H4)pentanoic acid [ACD/IUPAC Name]
5-[(4S)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl](3,3,4,4-2H4)pentansäure [German] [ACD/IUPAC Name]
Acide 5-[(4S)-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl](3,3,4,4-2H4)pentanoïque [French] [ACD/IUPAC Name]
1217850-77-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 300.7±25.9 °C
Index of Refraction: 1.545
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.98
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 192.7±3.0 cm3

Click to predict properties on the Chemicalize site


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