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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 Weight:
150.155 g/mol
Names and Synonyms:
Thiomalic Acid
2-Sulfanylbutanedioic acid
NSC 7302
Mercaptobutanedioic acid
(±)-Mercaptosuccinic acid
DL-Thiomalic acid
DL-Mercaptosuccinic acid
Monomercaptosuccinic acid
2-Mercaptosuccinic acid
α-Mercaptosuccinic acid
2-Thiomalic acid
Thiomalic acid
Mercaptosuccinic acid
2-Mercaptobutanedioic acid
Butanedioic acid, mercapto-
Succinic acid, mercapto-
Butanedioic acid, 2-mercapto-
Identifiers:
SMILES:
O=C(O)CC(S)C(=O)O
InChI:
InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.155 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.998679672 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.15589999999999993 | RDKit |
| molecular_mass | 150.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiomalic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)CC(S)C(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 149 °C None | Legacy Database |
| cas-name | (±)-Mercaptosuccinic acid None | Legacy Database |
| wikipedia-name | Thiomalic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.66259999999999 | RDKit |
