1-(10H-phenothiazin-2-yl)propan-1-one - ≥95% , CAS No.92-33-1

CAS: 92-33-1 Cat. No.: P694148 Molecular Weight: 255.33 EC Number: 202-148-3 PubChem CID: 66705

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2
• IUPAC Name: 1-(10H-phenothiazin-2-yl)propan-1-one
• InChIKey: XPGPHJNCOZQFAU-UHFFFAOYSA-N
• INCHI: 1S/C15H13NOS/c1-2-13(17)10-7-8-15-12(9-10)16-11-5-3-4-6-14(11)18-15/h3-9,16H,2H2,1H3
• Isomeric SMILES: CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2
• PubChem CID: 66705
• Molecular Weight: 255.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Diarylthioethers Aryl alkyl ketones Benzenoids 1,4-thiazines Secondary amines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Diarylthioether - Aryl thioether - Aryl alkyl ketone - Aryl ketone - Para-thiazine - Benzenoid - Ketone - Secondary amine - Thioether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
• 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: 255.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 255.072 Da
• Monoisotopic Mass: 255.072 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 320.000
• 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