4-Carboethoxy-4'-thiomorpholinomethyl benzophenone - ≥95% , CAS No.898782-53-1

CAS: 898782-53-1 Cat. No.: C989052 Molecular Weight: 369.48 PubChem CID: 24724509

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)CN3CCSCC3
• IUPAC Name: ethyl 4-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate
• InChIKey: PRIGICDPPNSPBG-UHFFFAOYSA-N
• INCHI: 1S/C21H23NO3S/c1-2-25-21(24)19-9-7-18(8-10-19)20(23)17-5-3-16(4-6-17)15-22-11-13-26-14-12-22/h3-10H,2,11-15H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)CN3CCSCC3
• PubChem CID: 24724509
• 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: Aryl-phenylketones Diphenylmethanes Benzoic acid esters Phenylmethylamines Benzylamines Benzoyl derivatives Aralkylamines Thiomorpholines Trialkylamines Amino acids and derivatives Carboxylic acid esters Azacyclic compounds Dialkylthioethers Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• 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 - Amino acid or derivatives - Tertiary aliphatic amine - Carboxylic acid ester - Tertiary amine - Ketone - Dialkylthioether - Organoheterocyclic compound - Carboxylic acid derivative - Thioether - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - 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: 462.000
• 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