3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazol-5-ol - ≥90% , CAS No.318234-25-2

CAS: 318234-25-2 Cat. No.: C1023696 Molecular Weight: 254.74 PubChem CID: 3842739

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CN1C(=O)C=C(N1)CSC2=CC=C(C=C2)Cl
• IUPAC Name: 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one
• InChIKey: FPBSAQDOGXIBNI-UHFFFAOYSA-N
• INCHI: 1S/C11H11ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-6,13H,7H2,1H3
• Isomeric SMILES: CN1C(=O)C=C(N1)CSC2=CC=C(C=C2)Cl
• PubChem CID: 3842739
• Molecular Weight: 254.74

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 Chlorobenzenes Aryl chlorides Pyrazolones Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Azacyclic compounds Sulfenyl compounds Organochlorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen 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: 254.740 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 254.028 Da
• Monoisotopic Mass: 254.028 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 300.000
• 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