| SpectraBase Compound ID | 8g3VJ5rD50a |
|---|---|
| InChI | InChI=1S/C19H20O4S/c1-3-4-13-22-18(20)14-9-5-6-10-15(14)19(21)23-16-11-7-8-12-17(16)24-2/h5-12H,3-4,13H2,1-2H3 |
| InChIKey | XOTASCIYCMDVMM-UHFFFAOYSA-N |
| Mol Weight | 344.43 g/mol |
| Molecular Formula | C19H20O4S |
| Exact Mass | 344.10823 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3QcIWuRRuqV |
|---|---|
| Name | Phthalic acid, butyl 2-(methylthio)phenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 344.108230294 u |
| Formula | C19H20O4S |
| InChI | InChI=1S/C19H20O4S/c1-3-4-13-22-18(20)14-9-5-6-10-15(14)19(21)23-16-11-7-8-12-17(16)24-2/h5-12H,3-4,13H2,1-2H3 |
| InChIKey | XOTASCIYCMDVMM-UHFFFAOYSA-N |
| Molecular Weight | 344.425 g/mol |
| SMILES | C1=CC(=C(C=C1)C(OCCCC)=O)C(OC1=C(SC)C=CC=C1)=O |