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Molecule
Unithiol
CAS: 4076-02-2 · C3H8NaO3S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4076-02-2
- Molecular Formula
- C3H8NaO3S3
- Molecular Mass
- 211.29 g/mol
Identifiers
CAS Registry Number
4076-02-2
SMILES
O=S(=O)(O)CC(S)CS.[Na]
InChI Key
UHTVFSCCUGCUPJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O3S3.Na/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);
Names and Synonyms
- Unithiol Common Name
- 1-Propanesulfonic acid, 2,3-dimercapto-, sodium salt (1:1) Synonym
- 1-Propanesulfonic acid, 2,3-dimercapto-, monosodium salt Synonym
- Unithiol Synonym
- Sodium 2,3-dimercaptopropanesulfonate Synonym
- Sodium 2,3-dimercapto-1-propanesulfonate Synonym
- Unitiol Synonym
- Sodium 2,3-dimercaptopropan-1-sulfonate Synonym
- DMPS Synonym
- Dimaval Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.29 g/mol | CAS Common Chemistry |
| 211.285 g/mol | RDKit | |
| 212.272 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CC(S)CS | CAS Common Chemistry |
| InChI | InChI=1S/C3H8O3S3.Na/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=UHTVFSCCUGCUPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235 °C | CAS Common Chemistry |
| Name | Unithiol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.2783999999999999 | RDKit |
| -0.2784 | RDKit | |
| Molar Refractivity | 48.79660000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 210.953326396 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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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 211.29 g/mol. Edit any field — others recompute live.
