ChemSpider 2D Image | 3-{[4-(2-Butyn-1-yloxy)phenyl]sulfonyl}-1-propanethiol | C13H16O3S2

3-{[4-(2-Butyn-1-yloxy)phenyl]sulfonyl}-1-propanethiol

  • Molecular FormulaC13H16O3S2
  • Average mass284.394 Da
  • Monoisotopic mass284.054077 Da
  • ChemSpider ID22376277

More details:

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

1-Propanethiol, 3-[[4-(2-butyn-1-yloxy)phenyl]sulfonyl]- [ACD/Index Name]
3-{[4-(2-Butin-1-yloxy)phenyl]sulfonyl}-1-propanthiol [German] [ACD/IUPAC Name]
3-{[4-(2-Butyn-1-yloxy)phenyl]sulfonyl}-1-propanethiol [ACD/IUPAC Name]
3-{[4-(2-Butyn-1-yloxy)phényl]sulfonyl}-1-propanethiol [French] [ACD/IUPAC Name]
3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
3-(4-(but-2-ynyloxy)phenylsulfonyl)propane-1-thiol
3-[4-(but-2-yn-1-yloxy)benzenesulfonyl]propane-1-thiol
3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1-thiol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL402747/
thiol-aryl sulfone, 8b

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

440 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 489.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 249.6±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 75.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.05
ACD/KOC (pH 5.5): 425.60
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.94
ACD/KOC (pH 7.4): 424.28
Polar Surface Area: 91 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 235.1±3.0 cm3

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