ChemSpider 2D Image | (3E)-5-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxo-3-pentenoic acid | C14H12N2O4S

(3E)-5-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxo-3-pentenoic acid

  • Molecular FormulaC14H12N2O4S
  • Average mass304.321 Da
  • Monoisotopic mass304.051788 Da
  • ChemSpider ID26376914

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-5-[(3-Cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxo-3-pentensäure [German] [ACD/IUPAC Name]
(3E)-5-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxo-3-pentenoic acid [ACD/IUPAC Name]
3-Pentenoic acid, 5-[(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)amino]-2,5-dioxo-, (3E)- [ACD/Index Name]
Acide (3E)-5-[(3-cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)amino]-2,5-dioxo-3-penténoïque [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 584.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.3±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 74.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 76.0±5.0 dyne/cm
Molar Volume: 207.3±5.0 cm3

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