GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CSC1=CC=CC=C1C(=O)C2=CC=CC=C2
• IUPAC Name: (2-methylsulfanylphenyl)-phenylmethanone
• InChIKey: RAXZMGHNKSLALN-UHFFFAOYSA-N
• INCHI: 1S/C14H12OS/c1-16-13-10-6-5-9-12(13)14(15)11-7-3-2-4-8-11/h2-10H,1H3
• Molecular Weight: 228.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Vinylogous thioesters Sulfenyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Aryl thioether - Benzoyl - Aryl ketone - Thiophenol ether - Alkylarylthioether - Vinylogous thioester - Ketone - Sulfenyl compound - Thioether - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl 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: 228.310 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 228.061 Da
• Monoisotopic Mass: 228.061 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 233.000
• 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