ChemSpider 2D Image | S-[(2S)-1-Oxo-1-{[(3S)-2-oxotetrahydro-3-thiophenyl]amino}-2-propanyl] 2-thiophenecarbothioate | C12H13NO3S3

S-[(2S)-1-Oxo-1-{[(3S)-2-oxotetrahydro-3-thiophenyl]amino}-2-propanyl] 2-thiophenecarbothioate

  • Molecular FormulaC12H13NO3S3
  • Average mass315.431 Da
  • Monoisotopic mass315.005768 Da
  • ChemSpider ID32796776
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-Thiophènecarbothioate de S-[(2S)-1-oxo-1-{[(3S)-2-oxotétrahydro-3-thiophényl]amino}-2-propanyle] [French] [ACD/IUPAC Name]
2-Thiophenecarbothioic acid, S-[(1S)-1-methyl-2-oxo-2-[[(3S)-tetrahydro-2-oxo-3-thienyl]amino]ethyl] ester [ACD/Index Name]
S-[(2S)-1-Oxo-1-{[(3S)-2-oxotetrahydro-3-thiophenyl]amino}-2-propanyl] 2-thiophenecarbothioate [ACD/IUPAC Name]
S-[(2S)-1-Oxo-1-{[(3S)-2-oxotetrahydro-3-thiophenyl]amino}-2-propanyl]-2-thiophencarbothioat [German] [ACD/IUPAC Name]
94149-41-4 [RN]
Midesteine [INN]
UNII-90K2YE9FTO

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 559.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.0±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.16
ACD/KOC (pH 5.5): 142.39
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.16
ACD/KOC (pH 7.4): 142.39
Polar Surface Area: 142 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 220.7±5.0 cm3

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