1-(4-Methoxyphenyl)-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-ethanone , CAS No.332884-42-1

CAS: 332884-42-1 Cat. No.: M949056 Peso molecular: 356.4 PubChem CID: 1475116

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)C3=CC=C(C=C3)OC
• IUPAC Name: 1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• InChIKey: NPMCNZXGCWBQEO-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O4S/c1-22-14-7-3-12(4-8-14)16(21)11-25-18-20-19-17(24-18)13-5-9-15(23-2)10-6-13/h3-10H,11H2,1-2H3
• Isómeros SMILES: COC1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)C3=CC=C(C=C3)OC
• PubChem CID: 1475116
• Peso molecular: 356.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Benzoyl derivatives Aryl alkyl ketones Alkyl aryl ethers Alkylarylthioethers 1,3,4-oxadiazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenoxy compound - Aryl thioether - Anisole - Benzoyl - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Thioether - Ether - Sulfenyl compound - Oxacycle - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 356.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 356.083 Da
• Monoisotopic Mass: 356.083 Da
• Topological Polar Surface Area: 99.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 423.000
• 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