ChemSpider 2D Image | (2S,5R)-2-(4-Benzyl-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name) | C14H14N4O3S

(2S,5R)-2-(4-Benzyl-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name)

  • Molecular FormulaC14H14N4O3S
  • Average mass318.351 Da
  • Monoisotopic mass318.078674 Da
  • ChemSpider ID44241444

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2S,5R)-2-(4-Benzyl-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-on (non-preferred name) [German] [ACD/IUPAC Name]
(2S,5R)-2-(4-Benzyl-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name) [ACD/IUPAC Name]
(2S,5R)-2-(4-Benzyl-5-thioxo-4,5-dihydro-1H-tétrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name) [French] [ACD/IUPAC Name]
(1S,2S,5R)-2-(4-benzyl-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name)

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

Density: 1.6±0.1 g/cm3
Boiling Point: 467.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.4±31.5 °C
Index of Refraction: 1.786
Molar Refractivity: 81.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 47.79
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 47.79
Polar Surface Area: 99 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 67.7±7.0 dyne/cm
Molar Volume: 193.9±7.0 cm3

Click to predict properties on the Chemicalize site


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