Mls003107240 , CAS No.60246-64-2

CAS: 60246-64-2 Cat. No.: M1032889 Fórmula: C₂₁H₁₉NOS Peso molecular: 333.400

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: C1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)SC3=CC=CC=C3N
• IUPAC Name: 3-(2-aminophenyl)sulfanyl-1,3-diphenylpropan-1-one
• InChIKey: DWAUNQITACPFQN-UHFFFAOYSA-N
• INCHI: 1S/C21H19NOS/c22-18-13-7-8-14-20(18)24-21(17-11-5-2-6-12-17)15-19(23)16-9-3-1-4-10-16/h1-14,21H,15,22H2
• Peso molecular: 333.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones Thiophenol ethers Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Alkylarylthioethers Sulfenyl compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Aryl thioether - Benzoyl - Aniline or substituted anilines - Aryl alkyl ketone - Aryl ketone - Thiophenol ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Ketone - Thioether - Sulfenyl compound - Amine - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

Propriedades químicas e físicas

• Peso molecular: 333.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 333.119 Da
• Monoisotopic Mass: 333.119 Da
• Topological Polar Surface Area: 68.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 387.000
• 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