ChemSpider 2D Image | (3R,3aS,7aS)-3-Hydroxy-3a-methyl-2,3,3a,6,7,7a-hexahydro-1-benzothiophenium-1-olate | C9H14O2S


  • Molecular FormulaC9H14O2S
  • Average mass186.271 Da
  • Monoisotopic mass186.071457 Da
  • ChemSpider ID26579734
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,3aS,7aS)-3-Hydroxy-3a-methyl-2,3,3a,6,7,7a-hexahydro-1-benzothiophenium-1-olat [German] [ACD/IUPAC Name]
(3R,3aS,7aS)-3-Hydroxy-3a-methyl-2,3,3a,6,7,7a-hexahydro-1-benzothiophenium-1-olate [ACD/IUPAC Name]
(3R,3aS,7aS)-3-Hydroxy-3a-méthyl-2,3,3a,6,7,7a-hexahydro-1-benzothiophénium-1-olate [French] [ACD/IUPAC Name]
Benzo[b]thiophenium, 2,3,3a,6,7,7a-hexahydro-1,3-dihydroxy-3a-methyl-, inner salt, (3R,3aS,7aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 49.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 43 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 143.1±5.0 cm3

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