ChemSpider 2D Image | 3-(Methylthio)propyl mercaptoacetate | C6H12O2S2

3-(Methylthio)propyl mercaptoacetate

  • Molecular FormulaC6H12O2S2
  • Average mass180.288 Da
  • Monoisotopic mass180.027863 Da
  • ChemSpider ID24533941

More details:

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

3-(Methylsulfanyl)propyl sulfanylacetate [ACD/IUPAC Name]
3-(Methylsulfanyl)propyl-sulfanylacetat [German] [ACD/IUPAC Name]
3-(Methylthio)propyl mercaptoacetate
852997-30-9 [RN]
Acetic acid, 2-mercapto-, 3-(methylthio)propyl ester [ACD/Index Name]
Sulfanylacétate de 3-(méthylsulfanyl)propyle [French] [ACD/IUPAC Name]
3-(METHYLSULFANYL)PROPYL 2-SULFANYLACETATE
3-(methylthio)propyl 2-mercaptoacetate
3-Methylsulfanylpropyl 2-sulfanylacetate
MFCD19440668 [MDL number]

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

3RI9Z9IR02 [DBID]
UNII:3RI9Z9IR02 [DBID]
UNII-3RI9Z9IR02 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 284.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 126.0±21.8 °C
Index of Refraction: 1.509
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.69
ACD/KOC (pH 5.5): 324.83
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 17.55
ACD/KOC (pH 7.4): 251.23
Polar Surface Area: 90 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 159.1±3.0 cm3

Click to predict properties on the Chemicalize site


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