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Molecule
Thiomalic Acid
CAS: 70-49-5 · C4H6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 70-49-5
- Molecular Formula
- C4H6O4S
- Molecular Mass
- 150.15 g/mol
Identifiers
CAS Registry Number
70-49-5
SMILES
O=C(O)CC(S)C(=O)O
InChI Key
NJRXVEJTAYWCQJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)
Names and Synonyms
- Thiomalic Acid Common Name
- Butanedioic acid, 2-mercapto- Synonym
- Succinic acid, mercapto- Synonym
- Butanedioic acid, mercapto- Synonym
- 2-Mercaptobutanedioic acid Synonym
- Mercaptosuccinic acid Synonym
- Thiomalic acid Synonym
- 2-Thiomalic acid Synonym
- α-Mercaptosuccinic acid Synonym
- 2-Mercaptosuccinic acid Synonym
- Monomercaptosuccinic acid Synonym
- DL-Mercaptosuccinic acid Synonym
- DL-Thiomalic acid Synonym
- (±)-Mercaptosuccinic acid Synonym
- Mercaptobutanedioic acid Synonym
- NSC 7302 Synonym
- 2-Sulfanylbutanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.15 g/mol | CAS Common Chemistry |
| 150.155 g/mol | RDKit | |
| 150.148 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiomalic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(S)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149 °C | CAS Common Chemistry |
| Name | (±)-Mercaptosuccinic acid | CAS Common Chemistry |
| Thiomalic acid | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | -0.15589999999999993 | RDKit |
| -0.1559 | RDKit | |
| Molar Refractivity | 32.66259999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 149.998679672 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 = 150.15 g/mol. Edit any field — others recompute live.
