3-Bromo-4'-thiomorpholinomethylbenzophenone , CAS No.898782-59-7

CAS: 898782-59-7 Cat. No.: B957529 Molecular Weight: 376.31 PubChem CID: 24724512

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CSCCN1CC2=CC=C(C=C2)C(=O)C3=CC(=CC=C3)Br
• IUPAC Name: (3-bromophenyl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
• InChIKey: KQCMEQKHEUBUJY-UHFFFAOYSA-N
• INCHI: 1S/C18H18BrNOS/c19-17-3-1-2-16(12-17)18(21)15-6-4-14(5-7-15)13-20-8-10-22-11-9-20/h1-7,12H,8-11,13H2
• Isomeric SMILES: C1CSCCN1CC2=CC=C(C=C2)C(=O)C3=CC(=CC=C3)Br
• PubChem CID: 24724512
• Molecular Weight: 376.31

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 Benzoyl derivatives Benzylamines Phenylmethylamines Bromobenzenes Aralkylamines Thiomorpholines Aryl bromides Trialkylamines Dialkylthioethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Organobromides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Benzylamine - Phenylmethylamine - Aryl ketone - Bromobenzene - Halobenzene - Aralkylamine - 1,4-thiazinane - Aryl bromide - Aryl halide - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Thioether - Organoheterocyclic compound - Dialkylthioether - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organobromide - 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: 376.300 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 375.029 Da
• Monoisotopic Mass: 375.029 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 364.000
• 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