| SpectraBase Compound ID | JwqCoaz7aky |
|---|---|
| InChI | InChI=1S/C12H16O2S/c1-4-9(2)14-12(13)10-7-5-6-8-11(10)15-3/h5-9H,4H2,1-3H3 |
| InChIKey | VXEDCQZRCDVWNK-UHFFFAOYSA-N |
| Mol Weight | 224.32 g/mol |
| Molecular Formula | C12H16O2S |
| Exact Mass | 224.087101 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
Subscribe to view the full spectrum.
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 1YBts73hs28 |
|---|---|
| Name | Benzoic acid, 2-(methylthio)-, 1-methylpropyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 224.087100927 u |
| Formula | C12H16O2S |
| InChI | InChI=1S/C12H16O2S/c1-4-9(2)14-12(13)10-7-5-6-8-11(10)15-3/h5-9H,4H2,1-3H3 |
| InChIKey | VXEDCQZRCDVWNK-UHFFFAOYSA-N |
| Molecular Weight | 224.318 g/mol |
| SMILES | C1(=CC=CC=C1C(OC(C)CC)=O)SC |