ChemSpider 2D Image | 2-Methyl-2-propanyl 7-[(2S)-1-methoxy-1-oxo-2-propanyl]-6,7-dihydro-1,2,7-thiadiazepine-2(3H)-carboxylate 1,1-dioxide | C13H22N2O6S

2-Methyl-2-propanyl 7-[(2S)-1-methoxy-1-oxo-2-propanyl]-6,7-dihydro-1,2,7-thiadiazepine-2(3H)-carboxylate 1,1-dioxide

  • Molecular FormulaC13H22N2O6S
  • Average mass334.389 Da
  • Monoisotopic mass334.119843 Da
  • ChemSpider ID32821238

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,1-Dioxyde de 7-[(2S)-1-méthoxy-1-oxo-2-propanyl]-6,7-dihydro-1,2,7-thiadiazépine-2(3H)-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,2,7-Thiadiazepine-2(3H)-acetic acid, 7-[(1,1-dimethylethoxy)carbonyl]-6,7-dihydro-α-methyl-, methyl ester, 1,1-dioxide, (αS)- [ACD/Index Name]
2-Methyl-2-propanyl 7-[(2S)-1-methoxy-1-oxo-2-propanyl]-6,7-dihydro-1,2,7-thiadiazepine-2(3H)-carboxylate 1,1-dioxide [ACD/IUPAC Name]
2-Methyl-2-propanyl-7-[(2S)-1-methoxy-1-oxo-2-propanyl]-6,7-dihydro-1,2,7-thiadiazepin-2(3H)-carboxylat-1,1-dioxid [German] [ACD/IUPAC Name]
515130-35-5 [RN]
(S)-1,2,7-THIADIAZEPINE-2(3H)-ACETIC ACID-7-[(1,1-DIMETHYLETHOXY)CARBONYL]-6,7-DIHYDRO-α-METHYL-METHYL ESTER-1,1-DIOXIDE
1,2,7-THIADIAZEPINE-2(3H)-ACETIC ACID, 7-[(1,1-DIMETHYLETHOXY)CARBONYL]-6,7-DIHYDRO-??-METHYL-, METHYL ESTER, 1,1-DIOXIDE, (??S)
1,2,7-THIADIAZEPINE-2(3H)-ACETIC ACID, 7-[(1,1-DIMETHYLETHOXY)CARBONYL]-6,7-DIHYDRO-α-METHYL-, METHYL ESTER, 1,1-DIOXIDE, (αS)
1,2,7-THIADIAZEPINE-2(3H)-ACETIC ACID, 7-[(1,1-DIMETHYLETHOXY)CARBONYL]-6,7-DIHYDRO-α-METHYL-, METHYL ESTER, 1,1-DIOXIDE, (αS)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 418.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 207.0±31.5 °C
Index of Refraction: 1.518
Molar Refractivity: 80.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.72
ACD/KOC (pH 5.5): 71.28
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.72
ACD/KOC (pH 7.4): 71.28
Polar Surface Area: 102 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 265.5±3.0 cm3

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