ChemSpider 2D Image | (3E)-4-(Methylsulfanyl)-3-buten-2-one | C5H8OS

(3E)-4-(Methylsulfanyl)-3-buten-2-one

  • Molecular FormulaC5H8OS
  • Average mass116.181 Da
  • Monoisotopic mass116.029587 Da
  • ChemSpider ID21412452
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-4-(Methylsulfanyl)-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-4-(Methylsulfanyl)-3-buten-2-one [ACD/IUPAC Name]
(3E)-4-(Méthylsulfanyl)-3-butén-2-one [French] [ACD/IUPAC Name]
3-Buten-2-one, 4-(methylthio)-, (3E)- [ACD/Index Name]
(3E)-4-(METHYLSULFANYL)BUT-3-EN-2-ONE
33944-94-4 [RN]
3-Buten-2-one, 4-(methylthio)-
3-Buten-2-one, 4-(methylthio)-, (3E)- (9CI)
4-(METHYLSULFANYL)BUT-3-EN-2-ONE
66894-64-2 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 195.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 81.8±8.3 °C
Index of Refraction: 1.487
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.23
ACD/KOC (pH 5.5): 80.55
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.23
ACD/KOC (pH 7.4): 80.55
Polar Surface Area: 42 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 115.8±3.0 cm3

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