HS-Peg3-CH2CH2N3 , CAS No.1347750-79-1

CAS: 1347750-79-1 Cat. No.: H1276799 PubChem CID: 101556964

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Specifications

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Noms et identifiants

• Sourires canoniques: C(COCCOCCOCCS)N=[N+]=[N-]
• IUPAC Name: 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanethiol
• InChIKey: GAXDQYGDMXOVCJ-UHFFFAOYSA-N
• INCHI: 1S/C8H17N3O3S/c9-11-10-1-2-12-3-4-13-5-6-14-7-8-15/h15H,1-8H2
• Isomères SMILES: C(COCCOCCOCCS)N=[N+]=[N-]
• CAS alternatif: 1347750-79-1
• PubChem CID: 101556964

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Classe Allyl-type 1,3-dipolar organic compounds
      • Subclass Azo imides

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Classe: Allyl-type 1,3-dipolar organic compounds
• Subclass: Azo imides
• Intermediate Tree Nodes: Not available
• Direct Parent: Azo imides
• Alternative Parents: Azo compounds Dialkyl ethers Alkylthiols Organic zwitterions Organic salts Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Azo imide - Azo compound - Ether - Dialkyl ether - Alkylthiol - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organic zwitterion - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as azo imides. These are n-Imides of azo compounds, analogous to azoxy compounds, having a delocalized structure.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Poids moléculaire: 235.310 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 235.099 Da
• Monoisotopic Mass: 235.099 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 177.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1