| SpectraBase Compound ID | 4Hc2UkJEnW2 |
|---|---|
| InChI | InChI=1S/C6H12O2S/c1-5(4-9-3)6(7)8-2/h5H,4H2,1-3H3 |
| InChIKey | PGXGJIBNKHDXAH-UHFFFAOYSA-N |
| Mol Weight | 148.22 g/mol |
| Molecular Formula | C6H12O2S |
| Exact Mass | 148.055801 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DvoB75KZCd |
|---|---|
| Name | 2-Methyl-3-(methylthio)propanoic acid methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 148.055800798 u |
| Formula | C6H12O2S |
| InChI | InChI=1S/C6H12O2S/c1-5(4-9-3)6(7)8-2/h5H,4H2,1-3H3 |
| InChIKey | PGXGJIBNKHDXAH-UHFFFAOYSA-N |
| Molecular Weight | 148.220 g/mol |
| SMILES | C(C(CSC)C)(=O)OC |