| SpectraBase Compound ID | I91bivBWQ41 |
|---|---|
| InChI | InChI=1S/C15H20O3S/c1-12(16)14(10-6-7-11-15(17)18-2)19-13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-11H2,1-2H3 |
| InChIKey | IWKIUTUTTKZFOJ-UHFFFAOYSA-N |
| Mol Weight | 280.38 g/mol |
| Molecular Formula | C15H20O3S |
| Exact Mass | 280.113316 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8JKKRwVUlXP |
|---|---|
| Name | Octanoic acid, 7-oxo-6-(phenylthio)-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 280.113315675 u |
| Formula | C15H20O3S |
| InChI | InChI=1S/C15H20O3S/c1-12(16)14(10-6-7-11-15(17)18-2)19-13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-11H2,1-2H3 |
| InChIKey | IWKIUTUTTKZFOJ-UHFFFAOYSA-N |
| SMILES | C(SC1=CC=CC=C1)(C(=O)C)CCCCC(=O)OC |