ChemSpider 2D Image | [(1R,2S,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-yl]methanethiol | C10H18S

[(1R,2S,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-yl]methanethiol

  • Molecular FormulaC10H18S
  • Average mass170.315 Da
  • Monoisotopic mass170.112915 Da
  • ChemSpider ID34987094

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(1R,2S,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-yl]methanethiol [ACD/IUPAC Name]
[(1R,2S,5S)-6,6-Diméthylbicyclo[3.1.1]hept-2-yl]méthanethiol [French] [ACD/IUPAC Name]
[(1R,2S,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-yl]methanthiol [German] [ACD/IUPAC Name]
Bicyclo[3.1.1]heptane-2-methanethiol, 6,6-dimethyl-, (1R,2S,5S)- [ACD/Index Name]
10-Mercaptopinane
229-520-8 [EINECS]
6588-78-9 [RN]
MERCAPTOPINANE
UNII-2TNH31BJ96
UNII-79T12O1XFD

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

Density: 1.0±0.1 g/cm3
Boiling Point: 226.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 89.4±8.9 °C
Index of Refraction: 1.496
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 648.70
ACD/KOC (pH 5.5): 3584.77
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 647.87
ACD/KOC (pH 7.4): 3580.16
Polar Surface Area: 39 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 178.7±3.0 cm3

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