Tert-butyl 2-(4-methylphenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-ene-8-carboxylate , CAS No.892290-03-8

CAS: 892290-03-8 Cat. No.: T983376 Molecular Weight: 359.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2=NC3(CCN(CC3)C(=O)OC(C)(C)C)NC2=S
• IUPAC Name: tert-butyl 3-(4-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
• InChIKey: AEKWEMJIFXQYIQ-UHFFFAOYSA-N
• INCHI: 1S/C19H25N3O2S/c1-13-5-7-14(8-6-13)15-16(25)21-19(20-15)9-11-22(12-10-19)17(23)24-18(2,3)4/h5-8H,9-12H2,1-4H3,(H,21,25)
• Molecular Weight: 359.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Piperidinecarboxylic acids Toluenes Thiolactams Imidazolines Carbamate esters Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Thiocarbonyl compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Piperidinecarboxylic acid - Toluene - Monocyclic benzene moiety - Piperidine - Benzenoid - 3-imidazoline - Thiolactam - Carbamic acid ester - Ketimine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Imine - Organic oxide - Carbonyl group - Organic nitrogen compound - Thiocarbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 359.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 359.167 Da
• Monoisotopic Mass: 359.167 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 566.000
• 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