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Molecule
Dimercaptosuccinic Acid
CAS: 2418-14-6 · C4H6O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2418-14-6
- Molecular Formula
- C4H6O4S2
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
2418-14-6
SMILES
O=C(O)C(S)C(S)C(=O)O
InChI Key
ACTRVOBWPAIOHC-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)
Names and Synonyms
- Dimercaptosuccinic Acid Synonym
- Butanedioic acid, 2,3-dimercapto- Synonym
- Succinic acid, 2,3-dimercapto- Synonym
- 2,3-Dimercaptobutanedioic acid Synonym
- Dimercaptosuccinic acid Synonym
- α,β-Dimercaptosuccinic acid Synonym
- 2,3-Dimercaptosuccinic acid Synonym
- Asta 7512 Synonym
- DMSA Synonym
- NSC 259951 Synonym
- 2,3-Disulfanylbutanedioic acid 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=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ACTRVOBWPAIOHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C | CAS Common Chemistry |
| Name | 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.
