ChemSpider 2D Image | (8S)-7-[(2S)-2-methyl-3-sulfanyl-propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid | C11H17NO3S3

(8S)-7-[(2S)-2-methyl-3-sulfanyl-propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

  • Molecular FormulaC11H17NO3S3
  • Average mass307.453 Da
  • Monoisotopic mass307.037048 Da
  • ChemSpider ID23114883
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(8S)-7-[(2S)-2-Methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-carbonsäure [German] [ACD/IUPAC Name]
Acide (8S)-7-[(2S)-2-méthyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylique [French] [ACD/IUPAC Name]
(8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid [ACD/IUPAC Name]
1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid, 7-[(2S)-3-mercapto-2-methyl-1-oxopropyl]-, (8S)- [ACD/Index Name]
7-(3-Mercapto-2-methyl-propionyl)-1,4-dithia-7-aza-spiro[4.4]nonane-8-carboxylic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 564.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.6±6.0 kJ/mol
Flash Point: 294.9±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 78.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): -1.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 215.0±5.0 cm3

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