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Trimethylolpropane Tris(2-Mercaptoacetate)
CAS: 10193-96-1 | C12H20O6S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10193-96-1
Molecular Formula:
C12H20O6S3
Molecular Mass:
356.49 g/mol
Names and Synonyms:
Trimethylolpropane Tris(2-Mercaptoacetate)
Acetic acid, 2-mercapto-, 1,1′-[2-ethyl-2-[[(2-mercaptoacetyl)oxy]methyl]-1,3-propanediyl] ester
2-Ethyl-2-[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl bis(mercaptoacetate)
Thiocure TMPMA
1,1,1-Trimethylolpropane-tris(2-mercaptoacetate)
Trimethylolpropane tris(3-mercaptoacetate)
2,2-Bis[(2-sulfanylacetyl)oxymethyl]butyl 2-sulfanylacetate
Acetic acid, mercapto-, triester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol
Acetic acid, mercapto-, 2-ethyl-2-[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl ester
1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, tris(mercaptoacetate)
Trimethylolpropane tris(2-mercaptoacetate)
Trimethylolpropane trithioglycolate
Trimethylolpropane tris(mercaptoacetate)
Trimethylolpropane tris(thioglycolate)
NSC 54090
Identifiers:
SMILES:
CCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
InChI:
InChI=1S/C12H20O6S3/c1-2-12(6-16-9(13)3-19,7-17-10(14)4-20)8-18-11(15)5-21/h19-21H,2-8H2,1H3
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 | 356.49 g/mol | CAS Common Chemistry |
| 356.4870000000001 g/mol | RDKit | |
| 356.0422013599999 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(COC(=O)CS)(COC(=O)CS)CC)CS | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O6S3/c1-2-12(6-16-9(13)3-19,7-17-10(14)4-20)8-18-11(15)5-21/h19-21H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KAJBSGLXSREIHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trimethylolpropane tris(2-mercaptoacetate) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 0.8017999999999998 | RDKit |
| Molar Refractivity | 87.16000000000003 | RDKit |
