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Molecule
3-Mercaptoisobutyric Acid
CAS: 26473-47-2 · C4H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26473-47-2
- Molecular Formula
- C4H8O2S
- Molecular Mass
- 120.17 g/mol
Identifiers
CAS Registry Number
26473-47-2
SMILES
CC(CS)C(=O)O
InChI Key
MHRDCHHESNJQIS-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)
Names and Synonyms
- 3-Mercaptoisobutyric Acid Synonym
- Propanoic acid, 3-mercapto-2-methyl- Synonym
- Propionic acid, 3-mercapto-2-methyl- Synonym
- Isobutyric acid, β-mercapto- Synonym
- 3-Mercapto-2-methylpropanoic acid Synonym
- 3-Mercapto-2-methylpropionic acid Synonym
- 3-Mercaptoisobutyric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.17 g/mol | CAS Common Chemistry |
| 120.17299999999997 g/mol | RDKit | |
| 120.173 g/mol | RDKit | |
| 120.166 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(C)CS | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=MHRDCHHESNJQIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Mercaptoisobutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.6369 | RDKit |
| Molar Refractivity | 30.65279999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 120.024500496 g/mol | RDKit |
| Boiling Point | 120-122 °C @ 12 Torr | CAS Common Chemistry |
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 = 120.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2S.
