Trithiocyanuric acid (TTCA) - ≥95% , CAS No.638-16-4

CAS: 638-16-4 Cat. No.: T107512 Molecular Weight: 177.27 Beilstein Registry Number: 26259 EC Number: 211-322-8

GRADE & PURITY ≥95%

Synonyms

1,3,5-triazinane-2,4,6-trithione | 2,4,6-Trimercapto-1,3,5-triazine | Q27282475 | Trimercaptocyanuric acid | Trithiocyanuric acid | FT-0652249 | 2,4,6-Trimercapto-s-triazine | Trithiocyanuric acid, 95% | SCHEMBL36504 | STK367481 | UNII-KX0WZE0QAQ | 1,3,5-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 3, 5-triazinane-2, 4, 6-trithione | 2, 4, 6-Trimercapto-1, 3, 5-triazine | Q27282475 | Trimercaptocyanuric acid | Trithiocyanuric acid | FT-0652249 | 2, 4, 6-Trimercapto-s-triazine | Trithiocyanuric acid, 95% | SCHEMBL36504 | STK367481 | UNII-KX0WZE0QAQ | 1, 3, 5-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504760441
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760441
• Canonical Smiles: C1(=S)NC(=S)NC(=S)N1
• IUPAC Name: 1,3,5-triazinane-2,4,6-trithione
• InChIKey: WZRRRFSJFQTGGB-UHFFFAOYSA-N
• INCHI: 1S/C3H3N3S3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
• Isomeric SMILES: C1(=S)NC(=S)NC(=S)N1
• WGK Germany: 2
• RTECS: XZ2830000
• Molecular Weight: 177.27
• Beilstein: 26259
• Reaxy-Rn: 510160

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Triazinethiones
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazinethiones
• Alternative Parents: 1,3,5-triazines Heteroaromatic compounds Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triazinethione - 1,3,5-triazine - Heteroaromatic compound - Thiourea - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazinethiones. These are compounds containing a triazine ring which bears a thioketone 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

• Solubility: soluble in Tetrahydrofuran,slightly sol. in Methanol, Acetone, Dioxane
• Melt Point(°C): 300°C
• Molecular Weight: 177.300 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 176.949 Da
• Monoisotopic Mass: 176.949 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 135.000
• 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

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