3-Methoxy-4'-thiomorpholinomethylbenzophenone , CAS No.898782-34-8

CAS: 898782-34-8 Cat. No.: M974966 Molecular Weight: 327.44 PubChem CID: 24724502

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)C(=O)C2=CC=C(C=C2)CN3CCSCC3
• IUPAC Name: (3-methoxyphenyl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
• InChIKey: GCSCEZYSQUZFBQ-UHFFFAOYSA-N
• INCHI: 1S/C19H21NO2S/c1-22-18-4-2-3-17(13-18)19(21)16-7-5-15(6-8-16)14-20-9-11-23-12-10-20/h2-8,13H,9-12,14H2,1H3
• Isomeric SMILES: COC1=CC=CC(=C1)C(=O)C2=CC=C(C=C2)CN3CCSCC3
• PubChem CID: 24724502
• Molecular Weight: 327.44

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 Anisoles Benzoyl derivatives Benzylamines Methoxybenzenes Phenoxy compounds Phenylmethylamines Aralkylamines Alkyl aryl ethers Thiomorpholines Trialkylamines Dialkylthioethers Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Anisole - Benzoyl - Benzylamine - Phenoxy compound - Phenol ether - Phenylmethylamine - Aryl ketone - Methoxybenzene - Alkyl aryl ether - Aralkylamine - 1,4-thiazinane - Tertiary aliphatic amine - Tertiary amine - Ketone - Thioether - Azacycle - Organoheterocyclic compound - Dialkylthioether - Ether - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen 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: 327.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 327.129 Da
• Monoisotopic Mass: 327.129 Da
• Topological Polar Surface Area: 54.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 376.000
• 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