ChemSpider 2D Image | S-(4-Methylphenyl) (2S,3S)-2-bromo-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanethioate | C16H22BrNO3S

S-(4-Methylphenyl) (2S,3S)-2-bromo-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanethioate

  • Molecular FormulaC16H22BrNO3S
  • Average mass388.320 Da
  • Monoisotopic mass387.050354 Da
  • ChemSpider ID21188720

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-2-Bromo-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)butanethioate de S-(4-méthylphényle) [French] [ACD/IUPAC Name]
Butanethioic acid, 2-bromo-3-[[(1,1-dimethylethoxy)carbonyl]amino]-, S-(4-methylphenyl) ester, (2S,3S)- [ACD/Index Name]
S-(4-Methylphenyl) (2S,3S)-2-bromo-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanethioate [ACD/IUPAC Name]
S-(4-Methylphenyl)-(2S,3S)-2-brom-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanthioat [German] [ACD/IUPAC Name]
S-(p-Tolyl) (2S,3S)-3-(tert-butoxycarbonylamino)-2-bromobutanethioate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 446.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 223.6±31.5 °C
Index of Refraction: 1.555
Molar Refractivity: 94.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 904.03
ACD/KOC (pH 5.5): 4481.78
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 856.43
ACD/KOC (pH 7.4): 4245.79
Polar Surface Area: 84 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 295.5±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement