| SpectraBase Compound ID | 16S2hvm6M9H |
|---|---|
| InChI | InChI=1S/C13H12O2S/c1-2-3-7-10-15-13(14)11-16-12-8-5-4-6-9-12/h1,3-9H,10-11H2 |
| InChIKey | ILXWVEBJXABYAM-UHFFFAOYSA-N |
| Mol Weight | 232.3 g/mol |
| Molecular Formula | C13H12O2S |
| Exact Mass | 232.055801 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DLP6bWFbsht |
|---|---|
| Name | (Phenylthio)acetic acid, pent-2-en-4-ynyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 232.055800798 u |
| Formula | C13H12O2S |
| InChI | InChI=1S/C13H12O2S/c1-2-3-7-10-15-13(14)11-16-12-8-5-4-6-9-12/h1,3-9H,10-11H2 |
| InChIKey | ILXWVEBJXABYAM-UHFFFAOYSA-N |
| Molecular Weight | 232.297 g/mol |
| SMILES | C1=CC=CC(=C1)SCC(OCC=CC#C)=O |