| SpectraBase Compound ID | HuDSxAT58cd |
|---|---|
| InChI | InChI=1S/C11H14O2S/c1-8(2)13-11(12)9-6-4-5-7-10(9)14-3/h4-8H,1-3H3 |
| InChIKey | DWRKZLZVARMJKR-UHFFFAOYSA-N |
| Mol Weight | 210.29 g/mol |
| Molecular Formula | C11H14O2S |
| Exact Mass | 210.071451 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2pPd386U9PH |
|---|---|
| Name | Benzoic acid, 2-(methylthio)-, isopropyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 210.071450863 u |
| Formula | C11H14O2S |
| InChI | InChI=1S/C11H14O2S/c1-8(2)13-11(12)9-6-4-5-7-10(9)14-3/h4-8H,1-3H3 |
| InChIKey | DWRKZLZVARMJKR-UHFFFAOYSA-N |
| Molecular Weight | 210.291 g/mol |
| SMILES | C1(=CC=CC=C1C(OC(C)C)=O)SC |