Ethyl 4-(sec-butylsulfanyl)-6-oxo-1-phenyl-1,6-dihydro-3-pyridazinecarboxylate , CAS No.339031-48-0

CAS: 339031-48-0 Cat. No.: E946335 Molecular Weight: 332.42 PubChem CID: 3534203

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(C)SC1=CC(=O)N(N=C1C(=O)OCC)C2=CC=CC=C2
• IUPAC Name: ethyl 4-butan-2-ylsulfanyl-6-oxo-1-phenylpyridazine-3-carboxylate
• InChIKey: SCGHESGLLLZSHP-UHFFFAOYSA-N
• INCHI: 1S/C17H20N2O3S/c1-4-12(3)23-14-11-15(20)19(13-9-7-6-8-10-13)18-16(14)17(21)22-5-2/h6-12H,4-5H2,1-3H3
• Isomeric SMILES: CCC(C)SC1=CC(=O)N(N=C1C(=O)OCC)C2=CC=CC=C2
• PubChem CID: 3534203
• Molecular Weight: 332.42

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Pyridazinones Alkylarylthioethers Vinylogous thioesters Benzene and substituted derivatives Heteroaromatic compounds Lactams Carboxylic acid esters Sulfenyl compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Pyridazinone - Alkylarylthioether - Monocyclic benzene moiety - Pyridazine - Benzenoid - Vinylogous thioester - Heteroaromatic compound - Lactam - Carboxylic acid ester - Organoheterocyclic compound - Sulfenyl compound - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 332.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 332.119 Da
• Monoisotopic Mass: 332.119 Da
• Topological Polar Surface Area: 84.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 510.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1