5-Chloro-1-methyl-3-{[(4-methylphenyl)sulfanyl]-methyl}-1H-pyrazole-4-carbaldehyde , CAS No.321526-27-6

CAS: 321526-27-6 Cat. No.: C1345950 Molecular Weight: 280.78 PubChem CID: 2763511

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)SCC2=NN(C(=C2C=O)Cl)C
• IUPAC Name: 5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazole-4-carbaldehyde
• InChIKey: YIVAUKVUAKSWAC-UHFFFAOYSA-N
• INCHI: 1S/C13H13ClN2OS/c1-9-3-5-10(6-4-9)18-8-12-11(7-17)13(14)16(2)15-12/h3-7H,8H2,1-2H3
• Isomeric SMILES: CC1=CC=C(C=C1)SCC2=NN(C(=C2C=O)Cl)C
• PubChem CID: 2763511
• Molecular Weight: 280.78

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: Thiophenol ethers Alkylarylthioethers Toluenes Aryl-aldehydes Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Pyrazoles Sulfenyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Toluene - Alkylarylthioether - Aryl-aldehyde - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aldehyde - 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: 280.770 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 280.044 Da
• Monoisotopic Mass: 280.044 Da
• Topological Polar Surface Area: 60.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 284.000
• 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