methyl 1-methyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-1H-imidazole-5-carboxylate , CAS No.338793-18-3

CAS: 338793-18-3 Cat. No.: M965868 Molecular Weight: 290.34 PubChem CID: 3812790

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C(=CN=C1SCC(=O)C2=CC=CC=C2)C(=O)OC
• IUPAC Name: methyl 3-methyl-2-phenacylsulfanylimidazole-4-carboxylate
• InChIKey: WQRTYYKGIHLHCR-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O3S/c1-16-11(13(18)19-2)8-15-14(16)20-9-12(17)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
• Isomeric SMILES: CN1C(=CN=C1SCC(=O)C2=CC=CC=C2)C(=O)OC
• PubChem CID: 3812790
• Molecular Weight: 290.34

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: Benzoyl derivatives Aryl alkyl ketones 1,2,5-trisubstituted imidazoles Carbonylimidazoles Alkylarylthioethers N-substituted imidazoles Methyl esters Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - 1,2,5-trisubstituted-imidazole - Aryl thioether - Benzoyl - Aryl alkyl ketone - Trisubstituted imidazole - Imidazole-4-carbonyl group - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Methyl ester - Imidazole - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organonitrogen 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: 290.340 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 290.073 Da
• Monoisotopic Mass: 290.073 Da
• Topological Polar Surface Area: 86.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 358.000
• 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