ChemSpider 2D Image | (3S,4S)-4-(4H-1,2,4-Triazol-4-yl)tetrahydro-3-thiopheneol 1,1-dioxide | C6H9N3O3S

(3S,4S)-4-(4H-1,2,4-Triazol-4-yl)tetrahydro-3-thiopheneol 1,1-dioxide

  • Molecular FormulaC6H9N3O3S
  • Average mass203.219 Da
  • Monoisotopic mass203.036469 Da
  • ChemSpider ID29665702

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4S) 1,1-Dioxyde de 4-(4H-1,2,4-triazol-4-yl)tétrahydro-3-thiophèneol [French] [ACD/IUPAC Name]
(3S,4S)-4-(4H-1,2,4-Triazol-4-yl)tetrahydro-3-thiopheneol 1,1-dioxide [ACD/IUPAC Name]
(3S,4S)-4-(4H-1,2,4-Triazol-4-yl)tetrahydro-3-thiophenol-1,1-dioxid [German] [ACD/IUPAC Name]
3-Thiopheneol, tetrahydro-4-(4H-1,2,4-triazol-4-yl)-, 1,1-dioxide, (3S,4S)- [ACD/Index Name]
(3S*,4S*)-4-(4H-1,2,4-triazol-4-yl)tetrahydrothiophene-3-ol 1,1-dioxide

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

Density: 1.8±0.1 g/cm3
Boiling Point: 568.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 297.9±32.9 °C
Index of Refraction: 1.772
Molar Refractivity: 45.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.56
ACD/LogD (pH 5.5): -1.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.78
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.79
Polar Surface Area: 93 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 88.2±7.0 dyne/cm
Molar Volume: 109.9±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement