ChemSpider 2D Image | (4Z)-5-[(E)-(3-{[(1Z)-1,2-Dihydroxy-1-propen-1-yl]sulfanyl}-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-2-propanylidene)amino]-2-imino-4-pentene-1,1,5-triol | C13H21N3O8S

(4Z)-5-[(E)-(3-{[(1Z)-1,2-Dihydroxy-1-propen-1-yl]sulfanyl}-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-2-propanylidene)amino]-2-imino-4-pentene-1,1,5-triol

  • Molecular FormulaC13H21N3O8S
  • Average mass379.386 Da
  • Monoisotopic mass379.104950 Da
  • ChemSpider ID95728916

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-5-[(E)-(3-{[(1Z)-1,2-Dihydroxy-1-propen-1-yl]sulfanyl}-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-2-propanyliden)amino]-2-imino-4-penten-1,1,5-triol [German] [ACD/IUPAC Name]
(4Z)-5-[(E)-(3-{[(1Z)-1,2-Dihydroxy-1-propen-1-yl]sulfanyl}-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-2-propanylidene)amino]-2-imino-4-pentene-1,1,5-triol [ACD/IUPAC Name]
(4Z)-5-[(E)-(3-{[(1Z)-1,2-Dihydroxy-1-propén-1-yl]sulfanyl}-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-2-propanylidène)amino]-2-imino-4-pentène-1,1,5-triol [French] [ACD/IUPAC Name]
4-Pentene-1,1,5-triol, 5-[[(1E)-2-[(2,2-dihydroxyethenyl)amino]-1-[[[(1Z)-1,2-dihydroxy-1-propen-1-yl]thio]methyl]-2-hydroxyethylidene]amino]-2-imino-, (4Z)- [ACD/Index 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: 717.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.8±6.0 kJ/mol
Flash Point: 388.0±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 84.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.21
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.81
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 38.46
Polar Surface Area: 235 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 68.5±7.0 dyne/cm
Molar Volume: 240.0±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement