1,2-Octanedione, 1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime) , CAS No.253585-83-0

CAS: 253585-83-0 Cat. No.: O976694 Molecular Weight: 445.57 EC Number: 454-610-0

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCC(=NOC(=O)C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)SC3=CC=CC=C3
• IUPAC Name: [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate
• InChIKey: LOCXTTRLSIDGPS-UHFFFAOYSA-N
• INCHI: 1S/C27H27NO3S/c1-2-3-4-11-16-25(28-31-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)32-23-14-9-6-10-15-23/h5-10,12-15,17-20H,2-4,11,16H2,1H3
• Isomeric SMILES: CCCCCCC(=NOC(=O)C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)SC3=CC=CC=C3
• Molecular Weight: 445.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Butyrophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butyrophenones
• Alternative Parents: Diarylthioethers Benzoic acids and derivatives Thiophenol ethers Benzoyl derivatives Aryl ketones Oxime esters Sulfenyl compounds Carboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Butyrophenone - Diarylthioether - Benzoic acid or derivatives - Aryl thioether - Benzoyl - Thiophenol ether - Aryl ketone - Oximester - Ketone - Thioether - Carboxylic acid derivative - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as butyrophenones. These are compounds containing 1-phenylbutan-1-one moiety.
• 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

• Melt Point(°C): 40-44℃
• Molecular Weight: 445.600 g/mol
• XLogP3: 7.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 445.171 Da
• Monoisotopic Mass: 445.171 Da
• Topological Polar Surface Area: 81.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 600.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1