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Molecule
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
Identifiers
CAS Registry Number
10193-96-1
SMILES
CCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
InChI Key
KAJBSGLXSREIHP-UHFFFAOYSA-N
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
Names and Synonyms
- Trimethylolpropane Tris(2-Mercaptoacetate) Synonym
- Acetic acid, 2-mercapto-, 1,1′-[2-ethyl-2-[[(2-mercaptoacetyl)oxy]methyl]-1,3-propanediyl] ester Synonym
- 2-Ethyl-2-[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl bis(mercaptoacetate) Synonym
- Thiocure TMPMA Synonym
- 1,1,1-Trimethylolpropane-tris(2-mercaptoacetate) Synonym
- Trimethylolpropane tris(3-mercaptoacetate) Synonym
- 2,2-Bis[(2-sulfanylacetyl)oxymethyl]butyl 2-sulfanylacetate Synonym
- Acetic acid, mercapto-, triester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol Synonym
- Acetic acid, mercapto-, 2-ethyl-2-[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl ester Synonym
- 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, tris(mercaptoacetate) Synonym
- Trimethylolpropane tris(2-mercaptoacetate) Synonym
- Trimethylolpropane trithioglycolate Synonym
- Trimethylolpropane tris(mercaptoacetate) Synonym
- Trimethylolpropane tris(thioglycolate) Synonym
- NSC 54090 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.49 g/mol | CAS Common Chemistry |
| 356.4870000000001 g/mol | RDKit | |
| 356.487 g/mol | RDKit | |
| 356.466 g/mol | chempirical lib | |
| 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 |
| 0.8018 | RDKit | |
| Molar Refractivity | 87.16000000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 356.0422013599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
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MW = 356.49 g/mol. Edit any field — others recompute live.
