Tetrahydro-4-thioxo-1,3,5-triazine-1(2H)-butanoic acid - ≥97% , CAS No.247109-16-6

CAS: 247109-16-6 Cat. No.: T1053387 Molecular Weight: 203.26 PubChem CID: 741681

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1NC(=S)NCN1CCCC(=O)O
• IUPAC Name: 4-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid
• InChIKey: VBMQYMHDBZIRNJ-UHFFFAOYSA-N
• INCHI: 1S/C7H13N3O2S/c11-6(12)2-1-3-10-4-8-7(13)9-5-10/h1-5H2,(H,11,12)(H2,8,9,13)
• Isomeric SMILES: C1NC(=S)NCN1CCCC(=O)O
• PubChem CID: 741681
• Molecular Weight: 203.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Heterocyclic fatty acids
• Alternative Parents: 1,3,5-triazinanes Thioureas Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Heterocyclic fatty acid - 1,3,5-triazinane - Triazinane - Thiourea - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.
• 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: 203.260 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 203.073 Da
• Monoisotopic Mass: 203.073 Da
• Topological Polar Surface Area: 96.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• 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