ChemSpider 2D Image | Methyl 5-(diethylcarbamoyl)-2-isothiocyanato-4-methyl-3-thiophenecarboxylate | C13H16N2O3S2

Methyl 5-(diethylcarbamoyl)-2-isothiocyanato-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC13H16N2O3S2
  • Average mass312.408 Da
  • Monoisotopic mass312.060242 Da
  • ChemSpider ID21329964

More details:

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

3-Thiophenecarboxylic acid, 5-[(diethylamino)carbonyl]-2-isothiocyanato-4-methyl-, methyl ester [ACD/Index Name]
5-(Diéthylcarbamoyl)-2-isothiocyanato-4-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-(diethylcarbamoyl)-2-isothiocyanato-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
methyl 5-(diethylcarbamoyl)-2-isothiocyanato-4-methylthiophene-3-carboxylate
Methyl 5-[(diethylamino)carbonyl]-2-isothiocyanato-4-methyl-3-thiophenecarboxylate
Methyl-5-(diethylcarbamoyl)-2-isothiocyanato-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
956576-58-2 [RN]
Methyl 5-[(diethylamino)carbonyl]-2-isothiocyanato-4-methylthiophene-3-carboxylate

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

MFCD09971938 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 495.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.2±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 84.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 644.52
ACD/KOC (pH 5.5): 3568.22
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 644.52
ACD/KOC (pH 7.4): 3568.22
Polar Surface Area: 119 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 249.7±7.0 cm3

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