ChemSpider 2D Image | (3S,4S)-1-(1,4-Dithiepan-6-yl)-4-isopropoxy-3-pyrrolidinol | C12H23NO2S2

(3S,4S)-1-(1,4-Dithiepan-6-yl)-4-isopropoxy-3-pyrrolidinol

  • Molecular FormulaC12H23NO2S2
  • Average mass277.447 Da
  • Monoisotopic mass277.117004 Da
  • ChemSpider ID58857884
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,4S)-1-(1,4-Dithiepan-6-yl)-4-isopropoxy-3-pyrrolidinol [German] [ACD/IUPAC Name]
(3S,4S)-1-(1,4-Dithiepan-6-yl)-4-isopropoxy-3-pyrrolidinol [ACD/IUPAC Name]
(3S,4S)-1-(1,4-Dithiépan-6-yl)-4-isopropoxy-3-pyrrolidinol [French] [ACD/IUPAC Name]
3-Pyrrolidinol, 1-(1,4-dithiepan-6-yl)-4-(1-methylethoxy)-, (3S,4S)- [ACD/Index Name]
rac-(3S,4S)-1-(1,4-dithiepan-6-yl)-4-isopropoxypyrrolidin-3-ol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±6.0 kJ/mol
Flash Point: 208.4±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 76.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.49
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.31
ACD/KOC (pH 7.4): 122.23
Polar Surface Area: 83 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 230.1±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement