ChemSpider 2D Image | (2S,3R)-2-Benzyl-3-sulfanylbutanoic acid | C11H14O2S

(2S,3R)-2-Benzyl-3-sulfanylbutanoic acid

  • Molecular FormulaC11H14O2S
  • Average mass210.293 Da
  • Monoisotopic mass210.071457 Da
  • ChemSpider ID25056664

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-2-Benzyl-3-sulfanylbutanoic acid [ACD/IUPAC Name]
(2S,3R)-2-Benzyl-3-sulfanylbutansäure [German] [ACD/IUPAC Name]
Acide (2S,3R)-2-benzyl-3-sulfanylbutanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[(1R)-1-mercaptoethyl]-, (αS)- [ACD/Index 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: 335.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 156.9±25.9 °C
Index of Refraction: 1.566
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 2.78
ACD/KOC (pH 5.5): 28.48
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 181.2±3.0 cm3

Click to predict properties on the Chemicalize site


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