4-(4-Methylphenyl)-2-[(4-methylphenyl)sulfanyl]-4-oxobutanoic acid , CAS No.298217-65-9

CAS: 298217-65-9 Cat. No.: M1028946 Molecular Weight: 314.4 PubChem CID: 2729589

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(=O)CC(C(=O)O)SC2=CC=C(C=C2)C
• IUPAC Name: 4-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid
• InChIKey: IEIVEWHOYWOARU-UHFFFAOYSA-N
• INCHI: 1S/C18H18O3S/c1-12-3-7-14(8-4-12)16(19)11-17(18(20)21)22-15-9-5-13(2)6-10-15/h3-10,17H,11H2,1-2H3,(H,20,21)
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)CC(C(=O)O)SC2=CC=C(C=C2)C
• PubChem CID: 2729589
• Molecular Weight: 314.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Thiophenol ethers Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Toluenes Thia fatty acids Alkylarylthioethers Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Aryl thioether - Benzoyl - Aryl alkyl ketone - Thiophenol ether - Gamma-keto acid - Alkylarylthioether - Toluene - Thia fatty acid - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Keto acid - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Thioether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organosulfur compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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: 314.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 314.098 Da
• Monoisotopic Mass: 314.098 Da
• Topological Polar Surface Area: 79.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 380.000
• 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