1-(4-Fluorophenyl)-6-oxo-4-(propylsulfanyl)-1,6-dihydro-3-pyridazinecarboxylic acid , CAS No.339096-33-2

CAS: 339096-33-2 Cat. No.: F937320 Peso molecular: 308.33 PubChem CID: 4638459

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCCSC1=CC(=O)N(N=C1C(=O)O)C2=CC=C(C=C2)F
• IUPAC Name: 1-(4-fluorophenyl)-6-oxo-4-propylsulfanylpyridazine-3-carboxylic acid
• InChIKey: KGEVNBUQUCWLJD-UHFFFAOYSA-N
• INCHI: 1S/C14H13FN2O3S/c1-2-7-21-11-8-12(18)17(16-13(11)14(19)20)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,19,20)
• Isómeros SMILES: CCCSC1=CC(=O)N(N=C1C(=O)O)C2=CC=C(C=C2)F
• PubChem CID: 4638459
• Peso molecular: 308.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Pyridazinones Fluorobenzenes Alkylarylthioethers Vinylogous thioesters Aryl fluorides Heteroaromatic compounds Lactams Sulfenyl compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Fluorobenzene - Halobenzene - Pyridazinone - Alkylarylthioether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridazine - Benzenoid - Vinylogous thioester - Heteroaromatic compound - Lactam - Sulfenyl compound - Carboxylic acid derivative - Organoheterocyclic compound - Carboxylic acid - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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: 308.330 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 308.063 Da
• Monoisotopic Mass: 308.063 Da
• Topological Polar Surface Area: 95.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 485.000
• 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