![Benzo[B]thiophene-3-acetic acid, butyl ester](/api/spectrum/7pwDq7YF2cn/structure.png?h=300&w=458 "Benzo[B]thiophene-3-acetic acid, butyl ester")
| SpectraBase Compound ID | 3FG0YzX91ah |
|---|---|
| InChI | InChI=1S/C14H16O2S/c1-2-3-8-16-14(15)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10H,2-3,8-9H2,1H3 |
| InChIKey | XNTYCHFCWUJCQK-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 | 7pwDq7YF2cn |
|---|---|
| Name | Benzo[B]thiophene-3-acetic acid, butyl 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/c1-2-3-8-16-14(15)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10H,2-3,8-9H2,1H3 |
| InChIKey | XNTYCHFCWUJCQK-UHFFFAOYSA-N |
| Molecular Weight | 248.340 g/mol |
| SMILES | C=12C=CC=CC1SC=C2CC(OCCCC)=O |