ChemSpider 2D Image | (4S)-1-[(2S)-3-(Benzoylsulfanyl)-2-methylpropanoyl]-4-[(~2~H_5_)phenylsulfanyl]-D-proline | C22H18D5NO4S2

(4S)-1-[(2S)-3-(Benzoylsulfanyl)-2-methylpropanoyl]-4-[(2H5)phenylsulfanyl]-D-proline

  • Molecular FormulaC22H18D5NO4S2
  • Average mass434.583 Da
  • Monoisotopic mass434.138245 Da
  • ChemSpider ID114392580

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(4S)-1-[(2S)-3-(Benzoylsulfanyl)-2-methylpropanoyl]-4-[(2H5)phenylsulfanyl]-D-prolin [German] [ACD/IUPAC Name]
(4S)-1-[(2S)-3-(Benzoylsulfanyl)-2-methylpropanoyl]-4-[(2H5)phenylsulfanyl]-D-proline [ACD/IUPAC Name]
(4S)-1-[(2S)-3-(Benzoylsulfanyl)-2-méthylpropanoyl]-4-[(2H5)phénylsulfanyl]-D-proline [French] [ACD/IUPAC Name]
D-Proline, 1-[(2S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenyl-d5-thio)-, (4S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 344.7±31.5 °C
Index of Refraction: 1.659
Molar Refractivity: 117.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 4.45
ACD/KOC (pH 5.5): 24.00
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 318.7±5.0 cm3

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