AC1Mdxvq , CAS No.32622-40-5

CAS: 32622-40-5 Cat. No.: A960914 分子式: C₉H₇N₃OS 分子量: 205.240

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

カノニカル・スマイル

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)

分子量

205.240

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 32622-40-5, the molecular formula is C9H7N3OS, and the molecular weight is 205.240 g/mol. InChIKey SOOHREIWXFQLAH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.