1-Thia-4-azaspiro[4.5]decan-3-one - ≥95% , CAS No.4580-63-6

CAS: 4580-63-6 Cat. No.: T700117 Peso molecular: 171.26 PubChem CID: 2738069

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CCC2(CC1)NC(=O)CS2
• IUPAC Name: 1-thia-4-azaspiro[4.5]decan-3-one
• InChIKey: MHTZRDHAPSMSNK-UHFFFAOYSA-N
• INCHI: 1S/C8H13NOS/c10-7-6-11-8(9-7)4-2-1-3-5-8/h1-6H2,(H,9,10)
• Isómeros SMILES: C1CCC2(CC1)NC(=O)CS2
• PubChem CID: 2738069
• Peso molecular: 171.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Thiazolidines Secondary carboxylic acid amides Lactams Thiohemiaminal derivatives Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Thiazolidine - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Thioether - Hemithioaminal - Dialkylthioether - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen 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

• Punto de fusión (°C): 166-168°
• Peso molecular: 171.260 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 171.072 Da
• Monoisotopic Mass: 171.072 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 175.000
• 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