AC1Mdxvq , CAS No.32622-40-5

CAS: 32622-40-5 Cat. No.: A960914 Molecular Weight: 205.240

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NC(=S)NC(=O)N2
• IUPAC Name: 6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one
• InChIKey: SOOHREIWXFQLAH-UHFFFAOYSA-N
• INCHI: 1S/C9H7N3OS/c13-8-10-7(11-9(14)12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12,13,14)
• Molecular Weight: 205.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass Triazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Triazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazinones
• Alternative Parents: Triazinethiones Benzene and substituted derivatives 1,3,5-triazines Heteroaromatic compounds Ureas Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triazinethione - Triazinone - Monocyclic benzene moiety - Benzenoid - 1,3,5-triazine - Heteroaromatic compound - Urea - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazinones. These are compounds containing a triazine ring which bears a ketone group a carbon atom.
• 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: 205.240 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 205.031 Da
• Monoisotopic Mass: 205.031 Da
• Topological Polar Surface Area: 85.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 294.000
• 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