| SpectraBase Compound ID | KAEtYZmfBls |
|---|---|
| InChI | InChI=1S/C10H12O2S/c1-3-12-10(11)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3 |
| InChIKey | URNLGRVTEGNSHT-UHFFFAOYSA-N |
| Mol Weight | 196.26 g/mol |
| Molecular Formula | C10H12O2S |
| Exact Mass | 196.055801 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DqkTAF60H4f |
|---|---|
| Name | Benzoic acid, 4-(methylthio)-, ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 196.055800798 u |
| Formula | C10H12O2S |
| InChI | InChI=1S/C10H12O2S/c1-3-12-10(11)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3 |
| InChIKey | URNLGRVTEGNSHT-UHFFFAOYSA-N |
| Molecular Weight | 196.264 g/mol |
| SMILES | C1=CC(=CC=C1C(=O)OCC)SC |