1-(2,4-Dichlorophenyl)-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-ethanone , CAS No.477856-68-1

CAS: 477856-68-1 Cat. No.: D938152 Molecular Weight: 395.26 PubChem CID: 1475118

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)C3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: 1-(2,4-dichlorophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• InChIKey: NRNVMJFTOZQGSK-UHFFFAOYSA-N
• INCHI: 1S/C17H12Cl2N2O3S/c1-23-12-5-2-10(3-6-12)16-20-21-17(24-16)25-9-15(22)13-7-4-11(18)8-14(13)19/h2-8H,9H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)C3=C(C=C(C=C3)Cl)Cl
• PubChem CID: 1475118
• Molecular Weight: 395.26

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 Methoxybenzenes Aryl alkyl ketones Dichlorobenzenes Benzoyl derivatives Alkyl aryl ethers Alkylarylthioethers Aryl chlorides Vinylogous halides 1,3,4-oxadiazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Anisole - Phenoxy compound - Aryl thioether - Benzoyl - 1,3-dichlorobenzene - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Alkylarylthioether - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Oxadiazole - Vinylogous halide - Azole - 1,3,4-oxadiazole - Azacycle - Sulfenyl compound - Thioether - Oxacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organosulfur 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: 395.300 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 393.995 Da
• Monoisotopic Mass: 393.995 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 452.000
• 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