ChemSpider 2D Image | (3R,6Z)-6-Benzylidene-3-(hydroxymethyl)-1,4-dimethyl-3-(methylsulfanyl)-2,5-piperazinedione | C15H18N2O3S

(3R,6Z)-6-Benzylidene-3-(hydroxymethyl)-1,4-dimethyl-3-(methylsulfanyl)-2,5-piperazinedione

  • Molecular FormulaC15H18N2O3S
  • Average mass306.380 Da
  • Monoisotopic mass306.103821 Da
  • ChemSpider ID27023190

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R,6Z)-6-Benzyliden-3-(hydroxymethyl)-1,4-dimethyl-3-(methylsulfanyl)-2,5-piperazindion [German] [ACD/IUPAC Name]
(3R,6Z)-6-Benzylidene-3-(hydroxymethyl)-1,4-dimethyl-3-(methylsulfanyl)-2,5-piperazinedione [ACD/IUPAC Name]
(3R,6Z)-6-Benzylidène-3-(hydroxyméthyl)-1,4-diméthyl-3-(méthylsulfanyl)-2,5-pipérazinedione [French] [ACD/IUPAC Name]
2,5-Piperazinedione, 3-(hydroxymethyl)-1,4-dimethyl-3-(methylthio)-6-(phenylmethylene)-, (3R,6Z)- [ACD/Index Name]
(Z)-6-benzylidene-3-hydroxymethyl-1,4-dimethyl-3-methylsulfanylpiperazine-2,5-dione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 312.6±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 83.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.33
ACD/KOC (pH 5.5): 99.38
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.33
ACD/KOC (pH 7.4): 99.38
Polar Surface Area: 86 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 231.0±5.0 cm3

Click to predict properties on the Chemicalize site


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