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Search term: CN1[C@H]2CS[C@@H](CCCCC(O)=O)[C@H]2N(C)C1=O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 5-[(3aS,4S,6aR)-1,3-Dimethyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid | C12H20N2O3S

5-[(3aS,4S,6aR)-1,3-Dimethyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

  • Molecular FormulaC12H20N2O3S
  • Average mass272.364 Da
  • Monoisotopic mass272.119476 Da
  • ChemSpider ID26329305

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-1,3-dimethyl-2-oxo-, (3aS,4S,6aR)- [ACD/Index Name]
5-[(3aS,4S,6aR)-1,3-Dimethyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid [ACD/IUPAC Name]
5-[(3aS,4S,6aR)-1,3-Dimethyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentansäure [German] [ACD/IUPAC Name]
Acide 5-[(3aS,4S,6aR)-1,3-diméthyl-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanoïque [French] [ACD/IUPAC Name]
VHH [WLN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 477.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.2±6.0 kJ/mol
Flash Point: 242.7±24.6 °C
Index of Refraction: 1.548
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 2.17
ACD/KOC (pH 5.5): 35.26
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 222.8±3.0 cm3

Click to predict properties on the Chemicalize site


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