ChemSpider 2D Image | (3S,4E)-3-hydroxy-7-mercapto-4-heptenoic acid | C7H12O3S

(3S,4E)-3-hydroxy-7-mercapto-4-heptenoic acid

  • Molecular FormulaC7H12O3S
  • Average mass176.233 Da
  • Monoisotopic mass176.050720 Da
  • ChemSpider ID25942013

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S,4E)-3-hydroxy-7-mercapto-4-heptenoic acid
(3S,4E)-3-Hydroxy-7-sulfanyl-4-heptenoic acid [ACD/IUPAC Name]
(3S,4E)-3-Hydroxy-7-sulfanyl-4-heptensäure [German] [ACD/IUPAC Name]
(3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid
4-Heptenoic acid, 3-hydroxy-7-mercapto-, (3S,4E)- [ACD/Index Name]
Acide (3S,4E)-3-hydroxy-7-sulfanyl-4-hepténoïque [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 340.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 159.4±27.9 °C
Index of Refraction: 1.543
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.15
ACD/LogD (pH 7.4): -2.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 144.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement