3'-Carboethoxy-2-thiomorpholinomethyl benzophenone , CAS No.898781-62-9

CAS: 898781-62-9 Cat. No.: C1270767 Peso molecular: 369.48 PubChem CID: 24725415

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC=CC(=C1)C(=O)C2=CC=CC=C2CN3CCSCC3
• IUPAC Name: ethyl 3-[2-(thiomorpholin-4-ylmethyl)benzoyl]benzoate
• InChIKey: KRMWSVFNNHIXIX-UHFFFAOYSA-N
• INCHI: 1S/C21H23NO3S/c1-2-25-21(24)17-8-5-7-16(14-17)20(23)19-9-4-3-6-18(19)15-22-10-12-26-13-11-22/h3-9,14H,2,10-13,15H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC=CC(=C1)C(=O)C2=CC=CC=C2CN3CCSCC3
• PubChem CID: 24725415
• Peso molecular: 369.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzoic acid esters Phenylmethylamines Benzylamines Benzoyl derivatives Aralkylamines Thiomorpholines Trialkylamines Carboxylic acid esters Amino acids and derivatives Dialkylthioethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Benzylamine - Phenylmethylamine - Aryl ketone - Aralkylamine - 1,4-thiazinane - Tertiary aliphatic amine - Tertiary amine - Ketone - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Thioether - Organoheterocyclic compound - Dialkylthioether - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 369.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 369.14 Da
• Monoisotopic Mass: 369.14 Da
• Topological Polar Surface Area: 71.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 478.000
• 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