![[(4-Methylbenzyl)thio]acetic acid, methyl ester](/api/spectrum/F3ZS7TWl77s/structure.png?h=300&w=458 "[(4-Methylbenzyl)thio]acetic acid, methyl ester")
| SpectraBase Compound ID | 9JLs6FVbJbB |
|---|---|
| InChI | InChI=1S/C11H14O2S/c1-9-3-5-10(6-4-9)7-14-8-11(12)13-2/h3-6H,7-8H2,1-2H3 |
| InChIKey | BEJDOFKYBKRURF-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 | F3ZS7TWl77s |
|---|---|
| Name | [(4-Methylbenzyl)thio]acetic acid, methyl 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/c1-9-3-5-10(6-4-9)7-14-8-11(12)13-2/h3-6H,7-8H2,1-2H3 |
| InChIKey | BEJDOFKYBKRURF-UHFFFAOYSA-N |
| Molecular Weight | 210.291 g/mol |
| SMILES | COC(CSCC=1C=CC(C)=CC1)=O |