2-thia-6-azaspiro[3.3]heptane - ≥97% , CAS No.920491-09-4

CAS: 920491-09-4 Cat. No.: T178233 Peso molecular: 115.19 PubChem CID: 55279071

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1C2(CN1)CSC2
• IUPAC Name: 2-thia-6-azaspiro[3.3]heptane
• InChIKey: PHMKOQSDCVHJFT-UHFFFAOYSA-N
• INCHI: 1S/C5H9NS/c1-5(2-6-1)3-7-4-5/h6H,1-4H2
• Isómeros SMILES: C1C2(CN1)CSC2
• PubChem CID: 55279071
• Peso molecular: 115.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thietanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thietanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thietanes
• Alternative Parents: Azetidines Dialkylthioethers Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Thietane - Azetidine - Azacycle - Dialkylthioether - Thioether - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one sulfur atom.
• 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

Propiedades químicas y físicas

• Peso molecular: 115.200 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 115.046 Da
• Monoisotopic Mass: 115.046 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 82.100
• 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