Ethyl 8-oxo-8-[2-(thiomorpholinomethyl)phenyl]octanoate - ≥95% , CAS No.898782-68-8

CAS: 898782-68-8 Cat. No.: E947465 Peso molecular: 377.54 PubChem CID: 24725460

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CCCCCCC(=O)C1=CC=CC=C1CN2CCSCC2
• IUPAC Name: ethyl 8-oxo-8-[2-(thiomorpholin-4-ylmethyl)phenyl]octanoate
• InChIKey: DUHWTYQBTBHJQL-UHFFFAOYSA-N
• INCHI: 1S/C21H31NO3S/c1-2-25-21(24)12-6-4-3-5-11-20(23)19-10-8-7-9-18(19)17-22-13-15-26-16-14-22/h7-10H,2-6,11-17H2,1H3
• Isómeros SMILES: CCOC(=O)CCCCCCC(=O)C1=CC=CC=C1CN2CCSCC2
• PubChem CID: 24725460
• Peso molecular: 377.54

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Phenylmethylamines Aryl alkyl ketones Benzoyl derivatives Benzylamines Aralkylamines Fatty acid esters Thiomorpholines Trialkylamines Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Benzylamine - Aryl alkyl ketone - Phenylmethylamine - Aralkylamine - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,4-thiazinane - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkylthioether - Thioether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 377.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 377.202 Da
• Monoisotopic Mass: 377.202 Da
• Topological Polar Surface Area: 71.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 423.000
• 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