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Molecule
2-Hydroxy-4-(Methylthio)Butyric Acid
CAS: 583-91-5 · C5H10O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 583-91-5
- Molecular Formula
- C5H10O3S
- Molecular Mass
- 150.20 g/mol
Identifiers
CAS Registry Number
583-91-5
SMILES
CSCCC(O)C(=O)O
InChI Key
ONFOSYPQQXJWGS-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
Names and Synonyms
- 2-Hydroxy-4-(Methylthio)Butyric Acid Systematic Name
- Butanoic acid, 2-hydroxy-4-(methylthio)- Synonym
- α-Hydroxy-4-(methylthio)butyric acid Synonym
- DL-2-Hydroxy-4-(methylmercapto)butyric acid Synonym
- DL-α-Hydroxy-γ-methylmercaptobutyric acid Synonym
- DL-2-Hydroxy-4-(methylthio)butyric acid Synonym
- Hydan L Synonym
- DL-2-Hydroxy-4-(methylmercapto)butanoic acid Synonym
- DL-2-Hydroxy-4-(methylthio)butanoic acid Synonym
- Desmenidol Synonym
- (+)-2-Hydroxy-4-(methylthio)butyric acid Synonym
- AT 88 Synonym
- BIOX-A Synonym
- HMTBA Synonym
- Desmeninol Synonym
- 2-Hydroxy-4-(methylsulfanyl)butanoic acid Synonym
- Butyric acid, 2-hydroxy-4-(methylthio)- Synonym
- Butyric acid, α-hydroxy-γ-(methylmercapto)- Synonym
- 2-Hydroxy-4-(methylthio)butanoic acid Synonym
- α-Hydroxy-γ-(methylmercapto)butyric acid Synonym
- α-Hydroxy-γ-(methylthio)butyric acid Synonym
- γ-(Methylthio)-α-hydroxybutyric acid Synonym
- 2-Hydroxy-4-(methylthio)butyric acid Synonym
- Alimet Synonym
- MHA acid Synonym
- MHA-FA Synonym
- γ-(Methylmercapto)-α-hydroxybutyric acid Synonym
- 2-Hydroxy-4-(methylmercapto)butyric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.20 g/mol | CAS Common Chemistry |
| 150.19899999999998 g/mol | RDKit | |
| 150.199 g/mol | RDKit | |
| 150.192 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Hydroxy-4-(methylthio)butyric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(O)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ONFOSYPQQXJWGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Hydroxy-4-(methylthio)butanoic acid | CAS Common Chemistry |
| 2-Hydroxy-4-(methylthio)butyric acid | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.18499999999999994 | RDKit |
| 0.185 | RDKit | |
| Molar Refractivity | 36.6416 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 150.03506518 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 150.20 g/mol. Edit any field — others recompute live.
