| SpectraBase Compound ID | Cld8Ri1I5xu |
|---|---|
| InChI | InChI=1S/C14H16O2S/c1-3-8-12(4-2)16-14(15)11-17-13-9-6-5-7-10-13/h5-7,9-10,12H,4,11H2,1-2H3 |
| InChIKey | MILNALODDHZVED-UHFFFAOYSA-N |
| Mol Weight | 248.34 g/mol |
| Molecular Formula | C14H16O2S |
| Exact Mass | 248.087101 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HNxAu4UNjYJ |
|---|---|
| Name | (Phenylthio)acetic acid, hex-4-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 248.087100927 u |
| Formula | C14H16O2S |
| InChI | InChI=1S/C14H16O2S/c1-3-8-12(4-2)16-14(15)11-17-13-9-6-5-7-10-13/h5-7,9-10,12H,4,11H2,1-2H3 |
| InChIKey | MILNALODDHZVED-UHFFFAOYSA-N |
| Molecular Weight | 248.340 g/mol |
| SMILES | C1=CC=CC(=C1)SCC(OC(CC)C#CC)=O |