| SpectraBase Compound ID | GFNecIqg3qu |
|---|---|
| InChI | InChI=1S/C12H14O4S/c1-15-11(13)8-10(12(14)16-2)17-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3 |
| InChIKey | DUXDHXOTAWOLFK-UHFFFAOYSA-N |
| Mol Weight | 254.3 g/mol |
| Molecular Formula | C12H14O4S |
| Exact Mass | 254.06128 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | lyF0wFWUeH |
|---|---|
| Name | 2-Phenylthio-1,4-butanedicarboxylic acid dimethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 254.061280101 u |
| Formula | C12H14O4S |
| InChI | InChI=1S/C12H14O4S/c1-15-11(13)8-10(12(14)16-2)17-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3 |
| InChIKey | DUXDHXOTAWOLFK-UHFFFAOYSA-N |
| Molecular Weight | 254.300 g/mol |
| SMILES | C(C(C(OC)=O)SC1=CC=CC=C1)C(=O)OC |