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Molecule
1,1′,1′′-[(2,4,6-Trioxo-1,3,5-Triazine-1,3,5(2H,4H,6H)-Triyl)Tri-2,1-Ethanediyl] Tris(3-Mercaptopropanoate)
CAS: 36196-44-8 · C18H27N3O9S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36196-44-8
- Molecular Formula
- C18H27N3O9S3
- Molecular Mass
- 525.63 g/mol
Identifiers
CAS Registry Number
36196-44-8
SMILES
O=C(CCS)OCCn1c(=O)n(CCOC(=O)CCS)c(=O)n(CCOC(=O)CCS)c1=O
InChI Key
CFKONAWMNQERAG-UHFFFAOYSA-N
InChI
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
Names and Synonyms
- 1,1′,1′′-[(2,4,6-Trioxo-1,3,5-Triazine-1,3,5(2H,4H,6H)-Triyl)Tri-2,1-Ethanediyl] Tris(3-Mercaptopropanoate) Systematic Name
- Propanoic acid, 3-mercapto-, 1,1′,1′′-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl] ester Synonym
- Propanoic acid, 3-mercapto-, (2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl ester Synonym
- 1,1′,1′′-[(2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl] tris(3-mercaptopropanoate) Synonym
- Tris[2-(3-mercaptopropionyloxy)ethyl] isocyanurate Synonym
- Tris(2-hydroxyethyl)isocyanurate tris(β-mercaptopropionate) Synonym
- Tris(2-hydroxyethyl)isocyanurate tris(3-mercaptopropionate) Synonym
- Tris(hydroxyethyl)isocyanurate tris(3-mercaptopropionate) Synonym
- Tris[2-(β-thiopropionyloxy)ethyl] triisocyanurate Synonym
- THEIC-BMPA Synonym
- N,N′,N′′-tris(thiopropionoylethyl) isocyanurate Synonym
- 1,3,5-Tris[2-(3-mercaptopropionoyloxy)ethyl]triazine-2,4,6-trione Synonym
- TEMPIC Synonym
- TEMPIC 20P Synonym
- Thiocure TEMPIC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 525.63 g/mol | CAS Common Chemistry |
| 525.6270000000003 g/mol | RDKit | |
| 525.627 g/mol | RDKit | |
| 525.606 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCN1C(=O)N(C(=O)N(C1=O)CCOC(=O)CCS)CCOC(=O)CCS)CCS | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=CFKONAWMNQERAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′,1′′-[(2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl] tris(3-mercaptopropanoate) | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 144.9 Ų | RDKit |
| LogP | -1.2389999999999988 | RDKit |
| -1.239 | RDKit | |
| Molar Refractivity | 127.50900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 525.090942444 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 525.63 g/mol. Edit any field — others recompute live.
