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Molecule
Meso-2,3-Dimercaptosuccinic Acid
CAS: 304-55-2 · C4H6O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 304-55-2
- Molecular Formula
- C4H6O4S2
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
304-55-2
SMILES
O=C(O)[C@@H](S)[C@@H](S)C(=O)O
InChI Key
ACTRVOBWPAIOHC-XIXRPRMCNA-N
InChI
InChI=1/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+
Names and Synonyms
- Meso-2,3-Dimercaptosuccinic Acid Synonym
- Butanedioic acid, 2,3-dimercapto-, (2R,3S)-rel- Synonym
- Succinic acid, 2,3-dimercapto-, meso- Synonym
- Butanedioic acid, 2,3-dimercapto-, (R*,S*)- Synonym
- rel-(2R,3S)-2,3-Dimercaptobutanedioic acid Synonym
- DMS Synonym
- meso-Dimercaptosuccinic acid Synonym
- meso-2,3-Dimercaptosuccinic acid Synonym
- Succimer Synonym
- Ro 1-7977 Synonym
- DMSA Synonym
- Chemet Synonym
- DIM-SA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.222 g/mol | RDKit | |
| 182.208 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(S)C(S)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+ | CAS Common Chemistry |
| InChI Key | InChIKey=ACTRVOBWPAIOHC-XIXRPRMCNA-N | CAS Common Chemistry |
| Melting Point | 192-194 °C | CAS Common Chemistry |
| Name | meso-2,3-Dimercaptosuccinic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | -0.2476000000000001 | RDKit |
| -0.2476 | RDKit | |
| Molar Refractivity | 40.81960000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 181.970750672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 182.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O4S2.
