2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methoxyphenyl)-1-ethanone , CAS No.477856-47-6

CAS: 477856-47-6 Cat. No.: F973634 Molecular Weight: 316.33 PubChem CID: 861903

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(=O)CSC2=NN=C(O2)C3=CC=CO3
• IUPAC Name: 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
• InChIKey: FLPZLPXDANARPM-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O4S/c1-19-11-6-4-10(5-7-11)12(18)9-22-15-17-16-14(21-15)13-3-2-8-20-13/h2-8H,9H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C(=O)CSC2=NN=C(O2)C3=CC=CO3
• PubChem CID: 861903
• Molecular Weight: 316.33

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: Phenoxy compounds Anisoles Aryl alkyl ketones Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Alkylarylthioethers 1,3,4-oxadiazoles Furans Heteroaromatic compounds Azacyclic compounds Sulfenyl compounds Oxacyclic compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• 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 - Furan - Oxadiazole - Heteroaromatic compound - Ether - Thioether - Sulfenyl compound - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - 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: 316.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 316.052 Da
• Monoisotopic Mass: 316.052 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 377.000
• 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