2，4-Dichloro-6-(methylthio)-1，3，5-triazine - ≥95% , CAS No.13705-05-0

CAS: 13705-05-0 Cat. No.: D693843 Molecular Weight: 196.06 PubChem CID: 26202

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CSC1=NC(=NC(=N1)Cl)Cl
• IUPAC Name: 2,4-dichloro-6-methylsulfanyl-1,3,5-triazine
• InChIKey: MWPZLWRHHPWTFS-UHFFFAOYSA-N
• INCHI: 1S/C4H3Cl2N3S/c1-10-4-8-2(5)7-3(6)9-4/h1H3
• Isomeric SMILES: CSC1=NC(=NC(=N1)Cl)Cl
• PubChem CID: 26202
• Molecular Weight: 196.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass 1,3,5-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: 1,3,5-triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methylthio-s-triazines
• Alternative Parents: Alkyl-2-thio-S-triazines Chloro-s-triazines Alkylarylthioethers Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methylthio-s-triazine - Alkyl-2-thio-s-triazine - Aryl thioether - Chloro-s-triazine - Halo-s-triazine - Alkylarylthioether - Aryl chloride - Aryl halide - Heteroaromatic compound - Thioether - Sulfenyl compound - Azacycle - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group.
• 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: 196.060 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 194.942 Da
• Monoisotopic Mass: 194.942 Da
• Topological Polar Surface Area: 64.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 105.000
• 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