| SpectraBase Compound ID | EaoZlTA1Dif |
|---|---|
| InChI | InChI=1S/C12H16O2S/c1-3-4-9-14-12(13)10-7-5-6-8-11(10)15-2/h5-8H,3-4,9H2,1-2H3 |
| InChIKey | RINNSSNYBDKSRH-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 | 19AoeejNqPR |
|---|---|
| Name | Benzoic acid, 2-(methylthio)-, butyl 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/c1-3-4-9-14-12(13)10-7-5-6-8-11(10)15-2/h5-8H,3-4,9H2,1-2H3 |
| InChIKey | RINNSSNYBDKSRH-UHFFFAOYSA-N |
| Molecular Weight | 224.318 g/mol |
| SMILES | C1(=CC=CC=C1C(=O)OCCCC)SC |