Tris[2-(3-mercaptopropionyloxy)ethyl] Isocyanurate - ≥70% , CAS No.36196-44-8

CAS: 36196-44-8 Cat. No.: T303548 Molecular Weight: 525.61 EC Number: 252-907-8 PubChem CID: 118925

GRADE & PURITY ≥70%

Synonyms

T3484 | EINECS 252-907-8 | DTXSID2067959 | (2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tris(ethane-2,1-diyl)tris(3-mercaptopropanoate) | (2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)triethane-2,1-diyl tris(3-mercaptopropionate) | MFCD04038141 | SCHEM

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

T3484 | EINECS 252-907-8 | DTXSID2067959 | (2, 4, 6-Trioxo-1, 3, 5-triazinane-1, 3, 5-triyl)tris(ethane-2, 1-diyl)tris(3-mercaptopropanoate) | (2, 4, 6-Trioxo-1, 3, 5-triazine-1, 3, 5(2H, 4H, 6H)-triyl)triethane-2, 1-diyl tris(3-mercaptopropionate) | MFCD04038141 | SCHEM

Specifications & Purity

≥70%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥70%

Names and Identifiers

• Pubchem Sid: 488187594
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187594
• Canonical Smiles: C(CS)C(=O)OCCN1C(=O)N(C(=O)N(C1=O)CCOC(=O)CCS)CCOC(=O)CCS
• IUPAC Name: 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate
• InChIKey: CFKONAWMNQERAG-UHFFFAOYSA-N
• INCHI: 1S/C18H27N3O9S3/c22-13(1-10-31)28-7-4-19-16(25)20(5-8-29-14(23)2-11-32)18(27)21(17(19)26)6-9-30-15(24)3-12-33/h31-33H,1-12H2
• Isomeric SMILES: C(CS)C(=O)OCCN1C(=O)N(C(=O)N(C1=O)CCOC(=O)CCS)CCOC(=O)CCS
• PubChem CID: 118925
• Molecular Weight: 525.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Triazinones 1,3,5-triazines Heteroaromatic compounds Ureas Carboxylic acid esters Azacyclic compounds Alkylthiols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Triazinone - Triazine - 1,3,5-triazine - Heteroaromatic compound - Carboxylic acid ester - Urea - Alkylthiol - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• 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

• Flash Point(°C): 366 °C
• Molecular Weight: 525.600 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 18
• Exact Mass: 525.091 Da
• Monoisotopic Mass: 525.091 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 619.000
• 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

References

1. Weijun Yang, Wei Zhou, Ning Ding, Sudan Shen, Daqian Gao, Debora Puglia, Yaqiang Duan, Pengwu Xu, Tianxi Liu, Zhenyu Wang, Piming Ma.  (2024)  Biobased photothermal responsive shape memory polythioether/MXene nanocomposites with self-extinguishing performance.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.154591]

2. Ning Ding, Yi Yang, Wei Zhou, Debora Puglia, Pengwu Xu, Deyu Niu, Weijun Yang, Piming Ma.  (2024)  Tailoring biobased polythiourethane crosslinking networks with flame-retardancy and remote ultrafast infrared “welding” performance.  Journal of Materials Chemistry A,  12  (44): (30398-30408).  [PMID:] [10.1039/D4TA05966B]