(5-Chloro-1-methyl-3-{[(4-methylphenyl)sulfanyl]-methyl}-1H-pyrazol-4-yl)methanol , CAS No.318234-43-4

CAS: 318234-43-4 Cat. No.: C1327887 Molecular Weight: 282.79 PubChem CID: 2763783

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)SCC2=NN(C(=C2CO)Cl)C
• IUPAC Name: [5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol
• InChIKey: ANDIMBCGWNMSOD-UHFFFAOYSA-N
• INCHI: 1S/C13H15ClN2OS/c1-9-3-5-10(6-4-9)18-8-12-11(7-17)13(14)16(2)15-12/h3-6,17H,7-8H2,1-2H3
• Isomeric SMILES: CC1=CC=C(C=C1)SCC2=NN(C(=C2CO)Cl)C
• PubChem CID: 2763783
• Molecular Weight: 282.79

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 Toluenes Alkylarylthioethers Aryl chlorides Pyrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Toluene - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - 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: 282.790 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 282.059 Da
• Monoisotopic Mass: 282.059 Da
• Topological Polar Surface Area: 63.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 261.000
• 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