1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-((1-phenyl-1H-tetrazol-5-yl)thio)ethanone , CAS No.313959-09-0

CAS: 313959-09-0 Cat. No.: D949107 Molecular Weight: 424.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CSC2=NN=NN2C3=CC=CC=C3
• IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
• InChIKey: MZHXJBMTKIQSCD-UHFFFAOYSA-N
• INCHI: 1S/C23H28N4O2S/c1-22(2,3)17-12-15(13-18(20(17)29)23(4,5)6)19(28)14-30-21-24-25-26-27(21)16-10-8-7-9-11-16/h7-13,29H,14H2,1-6H3
• Molecular Weight: 424.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenyltetrazoles and derivatives Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Phenols Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenyltetrazole - Phenylpropane - Benzoyl - Aryl thioether - Aryl alkyl ketone - Phenol - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azole - Tetrazole - Sulfenyl compound - Thioether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 424.600 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 424.193 Da
• Monoisotopic Mass: 424.193 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 559.000
• 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