ChemSpider 2D Image | (2S,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydro-2-thiophenecarbonitrile (non-preferred name) | C6H9NO3S

(2S,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydro-2-thiophenecarbonitrile (non-preferred name)

  • Molecular FormulaC6H9NO3S
  • Average mass175.206 Da
  • Monoisotopic mass175.030319 Da
  • ChemSpider ID61455187

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydro-2-thiophencarbonitril (non-preferred name) [German] [ACD/IUPAC Name]
(2S,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydro-2-thiophenecarbonitrile (non-preferred name) [ACD/IUPAC Name]
(2S,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxyméthyl)tétrahydro-2-thiophènecarbonitrile (non-preferred name) [French] [ACD/IUPAC Name]
110537-66-1 [RN]
2,5-ANHYDRO-5-THIONITRILE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 446.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.4±6.0 kJ/mol
Flash Point: 224.1±28.7 °C
Index of Refraction: 1.634
Molar Refractivity: 40.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.99
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.99
Polar Surface Area: 110 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 88.6±5.0 dyne/cm
Molar Volume: 112.6±5.0 cm3

Click to predict properties on the Chemicalize site


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