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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
Loading 3D structure...
Basic Information
CAS Registry Number:
36196-44-8
Molecular Formula:
C18H27N3O9S3
Molecular Mass:
525.63 g/mol
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)
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
Propanoic acid, 3-mercapto-, (2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl ester
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)
Tris[2-(3-mercaptopropionyloxy)ethyl] isocyanurate
Tris(2-hydroxyethyl)isocyanurate tris(β-mercaptopropionate)
Tris(2-hydroxyethyl)isocyanurate tris(3-mercaptopropionate)
Tris(hydroxyethyl)isocyanurate tris(3-mercaptopropionate)
Tris[2-(β-thiopropionyloxy)ethyl] triisocyanurate
THEIC-BMPA
N,N′,N′′-tris(thiopropionoylethyl) isocyanurate
1,3,5-Tris[2-(3-mercaptopropionoyloxy)ethyl]triazine-2,4,6-trione
TEMPIC
TEMPIC 20P
Thiocure TEMPIC
Identifiers:
SMILES:
O=C(CCS)OCCn1c(=O)n(CCOC(=O)CCS)c(=O)n(CCOC(=O)CCS)c1=O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 525.63 g/mol | CAS Common Chemistry |
| 525.6270000000003 g/mol | RDKit | |
| 525.090942444 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 127.50900000000003 | RDKit |
