ChemSpider 2D Image | (2E)-3-(2-Bromo-3,4-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)-2-propenethioamide | C16H14BrNO5S

(2E)-3-(2-Bromo-3,4-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)-2-propenethioamide

  • Molecular FormulaC16H14BrNO5S
  • Average mass412.255 Da
  • Monoisotopic mass410.977600 Da
  • ChemSpider ID34953456

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Brom-3,4-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)-2-propenthioamid [German] [ACD/IUPAC Name]
(2E)-3-(2-Bromo-3,4-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)-2-propenethioamide [ACD/IUPAC Name]
(2E)-3-(2-Bromo-3,4-dihydroxyphényl)-N-(3,4,5-trihydroxybenzyl)-2-propènethioamide [French] [ACD/IUPAC Name]
2-Propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]-, (2E)- [ACD/Index Name]
(E)-3-(2-Bromo-3,4-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)prop-2-enethioamide
1198078-60-2 [RN]
NT219
US8536227, 5

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

Density: 1.8±0.1 g/cm3
Boiling Point: 656.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 351.1±34.3 °C
Index of Refraction: 1.811
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.01
ACD/KOC (pH 5.5): 807.00
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 51.54
ACD/KOC (pH 7.4): 513.46
Polar Surface Area: 145 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 97.6±3.0 dyne/cm
Molar Volume: 229.8±3.0 cm3

Click to predict properties on the Chemicalize site


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