ChemSpider 2D Image | (1R,2S,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2-thiol | C10H18S

(1R,2S,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2-thiol

  • Molecular FormulaC10H18S
  • Average mass170.315 Da
  • Monoisotopic mass170.112915 Da
  • ChemSpider ID34995160

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2S,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptan-2-thiol [German] [ACD/IUPAC Name]
(1R,2S,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2-thiol [ACD/IUPAC Name]
(1R,2S,5S)-2,6,6-Triméthylbicyclo[3.1.1]heptane-2-thiol [French] [ACD/IUPAC Name]
Bicyclo[3.1.1]heptane-2-thiol, 2,6,6-trimethyl-, (1R,2S,5S)- [ACD/Index Name]
23832-18-0 [RN]
245-900-6 [EINECS]
2-Mercaptopinane
MERCAPTOPINANE
UNII-2TNH31BJ96
UNII-X21X7U473C

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

Density: 1.0±0.1 g/cm3
Boiling Point: 207.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 69.9±16.7 °C
Index of Refraction: 1.515
Molar Refractivity: 52.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 675.72
ACD/KOC (pH 5.5): 3691.05
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 675.63
ACD/KOC (pH 7.4): 3690.52
Polar Surface Area: 39 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 32.6±5.0 dyne/cm
Molar Volume: 172.8±5.0 cm3

Click to predict properties on the Chemicalize site


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