ChemSpider 2D Image | S-[(2R)-2-Benzyl-3-oxo-3-({2-oxo-3-[(~2~H_5_)phenyloxy]propyl}amino)propyl] ethanethioate | C21H18D5NO4S

S-[(2R)-2-Benzyl-3-oxo-3-({2-oxo-3-[(2H5)phenyloxy]propyl}amino)propyl] ethanethioate

  • Molecular FormulaC21H18D5NO4S
  • Average mass390.507 Da
  • Monoisotopic mass390.166168 Da
  • ChemSpider ID58785002

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

Éthanethioate de S-[(2R)-2-benzyl-3-oxo-3-({2-oxo-3-[(2H5)phényloxy]propyl}amino)propyle] [French] [ACD/IUPAC Name]
Ethanethioic acid, S-[(2R)-3-oxo-3-[[2-oxo-3-(phenyl-d5-oxy)propyl]amino]-2-(phenylmethyl)propyl] ester [ACD/Index Name]
S-[(2R)-2-Benzyl-3-oxo-3-({2-oxo-3-[(2H5)phenyloxy]propyl}amino)propyl] ethanethioate [ACD/IUPAC Name]
S-[(2R)-2-Benzyl-3-oxo-3-({2-oxo-3-[(2H5)phenyloxy]propyl}amino)propyl]-ethanthioat [German] [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: 602.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 317.9±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 106.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.60
ACD/KOC (pH 5.5): 617.67
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.60
ACD/KOC (pH 7.4): 617.67
Polar Surface Area: 98 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 320.7±3.0 cm3

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