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Search term: HWFZBYFQQMRYQB-DCAQKATOSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3aS,4S,6aR)-4-(6-Heptyn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one | C12H18N2OS

(3aS,4S,6aR)-4-(6-Heptyn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one

  • Molecular FormulaC12H18N2OS
  • Average mass238.349 Da
  • Monoisotopic mass238.113983 Da
  • ChemSpider ID28518194

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aS,4S,6aR)-4-(6-Heptin-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-on [German] [ACD/IUPAC Name]
(3aS,4S,6aR)-4-(6-Heptyn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one [ACD/IUPAC Name]
(3aS,4S,6aR)-4-(6-Heptyn-1-yl)tétrahydro-1H-thiéno[3,4-d]imidazol-2(3H)-one [French] [ACD/IUPAC Name]
1H-Thieno[3,4-d]imidazol-2(3H)-one, 4-(6-heptyn-1-yl)tetrahydro-, (3aS,4S,6aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.6±24.6 °C
Index of Refraction: 1.530
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 36.96
ACD/KOC (pH 5.5): 461.10
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.96
ACD/KOC (pH 7.4): 461.10
Polar Surface Area: 66 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 214.9±3.0 cm3

Click to predict properties on the Chemicalize site


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