| SpectraBase Compound ID | 5fGubKVAFRY |
|---|---|
| InChI | InChI=1S/C12H16O2S/c1-4-9(2)14-12(13)10-5-7-11(15-3)8-6-10/h5-9H,4H2,1-3H3 |
| InChIKey | XMQNLDGBHVGQHD-UHFFFAOYSA-N |
| Mol Weight | 224.32 g/mol |
| Molecular Formula | C12H16O2S |
| Exact Mass | 224.087101 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | E3XK1ReznV8 |
|---|---|
| Name | Benzoic acid, 4-(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)10-5-7-11(15-3)8-6-10/h5-9H,4H2,1-3H3 |
| InChIKey | XMQNLDGBHVGQHD-UHFFFAOYSA-N |
| Molecular Weight | 224.318 g/mol |
| SMILES | C1=CC(=CC=C1C(OC(CC)C)=O)SC |