[4-(4-Chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone , CAS No.301160-59-8

CAS: 301160-59-8 Cat. No.: C959011 Molecular Weight: 348.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NN1C(=O)C2=CC=CS2)C)SC3=CC=C(C=C3)Cl
• IUPAC Name: [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone
• InChIKey: OZYKXNRCDFTOGW-UHFFFAOYSA-N
• INCHI: 1S/C16H13ClN2OS2/c1-10-15(22-13-7-5-12(17)6-8-13)11(2)19(18-10)16(20)14-4-3-9-21-14/h3-9H,1-2H3
• Molecular Weight: 348.900

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: Diarylthioethers
• Alternative Parents: Thiophenol ethers Thiophene carboxamides Chlorobenzenes Aryl chlorides Pyrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Thiophenol ether - Chlorobenzene - Halobenzene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Thiophene - Azole - Pyrazole - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 348.900 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 348.016 Da
• Monoisotopic Mass: 348.016 Da
• Topological Polar Surface Area: 88.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 404.000
• 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