ChemSpider 2D Image | (2R,3R)-2-Hexyl-4-methylene-5-oxotetrahydro-3-thiophenecarboxylic acid | C12H18O3S

(2R,3R)-2-Hexyl-4-methylene-5-oxotetrahydro-3-thiophenecarboxylic acid

  • Molecular FormulaC12H18O3S
  • Average mass242.335 Da
  • Monoisotopic mass242.097672 Da
  • ChemSpider ID24698111

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-2-Hexyl-4-methylen-5-oxotetrahydro-3-thiophencarbonsäure [German] [ACD/IUPAC Name]
(2R,3R)-2-Hexyl-4-methylene-5-oxotetrahydro-3-thiophenecarboxylic acid [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-hexyltetrahydro-4-methylene-5-oxo-, (2R,3R)- [ACD/Index Name]
Acide (2R,3R)-2-hexyl-4-méthylène-5-oxotétrahydro-3-thiophènecarboxylique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL476446/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 408.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.5±6.0 kJ/mol
Flash Point: 201.0±28.7 °C
Index of Refraction: 1.529
Molar Refractivity: 64.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.49
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 210.2±5.0 cm3

Click to predict properties on the Chemicalize site


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