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

CAS: 898781-62-9 Cat. No.: C1270767 Molecular Weight: 369.48 PubChem CID: 24725415

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCOC(=O)C1=CC=CC(=C1)C(=O)C2=CC=CC=C2CN3CCSCC3
• PubChem CID: 24725415
• Molecular Weight: 369.48

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 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
• 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: 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