1,4-Dithia-7-azaspiro[4.4]nonane hydrochloride - ≥95% , CAS No.958451-81-5

CAS: 958451-81-5 Cat. No.: D1022327 Molecular Weight: 197.75 PubChem CID: 45158735

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNCC12SCCS2.Cl
• IUPAC Name: 1,4-dithia-7-azaspiro[4.4]nonane;hydrochloride
• InChIKey: NUHBEFICDRSGPA-UHFFFAOYSA-N
• INCHI: 1S/C6H11NS2.ClH/c1-2-7-5-6(1)8-3-4-9-6;/h7H,1-5H2;1H
• Isomeric SMILES: C1CNCC12SCCS2.Cl
• PubChem CID: 45158735
• Molecular Weight: 197.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioacetals
      • Subclass Dithioacetals

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioacetals
• Subclass: Dithioacetals
• Intermediate Tree Nodes: Not available
• Direct Parent: Dithioketals
• Alternative Parents: Pyrrolidines 1,3-dithiolanes Dialkylthioethers Dialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Dithioketal - Dithiolane - Pyrrolidine - 1,3-dithiolane - Secondary aliphatic amine - Azacycle - Secondary amine - Thioether - Dialkylthioether - Organoheterocyclic compound - Amine - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - Organonitrogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dithioketals. These are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl.
• 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

Chemical and Physical Properties

• Molecular Weight: 197.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 197.01 Da
• Monoisotopic Mass: 197.01 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 110.000
• 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: 2

XLogP3