3'-(3-Pyrrolinomethyl)-2-thiomethylbenzophenone , CAS No.898789-90-7

CAS: 898789-90-7 Cat. No.: P966778 Molecular Weight: 309.43 PubChem CID: 24725080

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CSC1=CC=CC=C1C(=O)C2=CC=CC(=C2)CN3CC=CC3
• IUPAC Name: [3-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone
• InChIKey: JNCKXAOYLPQKBZ-UHFFFAOYSA-N
• INCHI: 1S/C19H19NOS/c1-22-18-10-3-2-9-17(18)19(21)16-8-6-7-15(13-16)14-20-11-4-5-12-20/h2-10,13H,11-12,14H2,1H3
• Isomeric SMILES: CSC1=CC=CC=C1C(=O)C2=CC=CC(=C2)CN3CC=CC3
• PubChem CID: 24725080
• Molecular Weight: 309.43

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 Thiophenol ethers Phenylmethylamines Benzoyl derivatives Benzylamines Alkylarylthioethers Aralkylamines Vinylogous thioesters Pyrrolines Trialkylamines Sulfenyl compounds Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Aryl thioether - Benzoyl - Benzylamine - Phenylmethylamine - Aryl ketone - Thiophenol ether - Aralkylamine - Alkylarylthioether - Vinylogous thioester - Pyrroline - Ketone - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic nitrogen compound - 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: 309.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 309.119 Da
• Monoisotopic Mass: 309.119 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 400.000
• 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