| SpectraBase Compound ID | 3pMWMqlSvaF |
|---|---|
| InChI | InChI=1S/C18H18O4S/c1-3-12-21-17(19)13-8-4-5-9-14(13)18(20)22-15-10-6-7-11-16(15)23-2/h4-11H,3,12H2,1-2H3 |
| InChIKey | DAIQCCSYRRNTPQ-UHFFFAOYSA-N |
| Mol Weight | 330.4 g/mol |
| Molecular Formula | C18H18O4S |
| Exact Mass | 330.09258 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LgQpf7e8GvE |
|---|---|
| Name | Phthalic acid, 2-(methylthio)phenyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 330.092580230 u |
| Formula | C18H18O4S |
| InChI | InChI=1S/C18H18O4S/c1-3-12-21-17(19)13-8-4-5-9-14(13)18(20)22-15-10-6-7-11-16(15)23-2/h4-11H,3,12H2,1-2H3 |
| InChIKey | DAIQCCSYRRNTPQ-UHFFFAOYSA-N |
| Molecular Weight | 330.398 g/mol |
| SMILES | C1=CC(=C(C=C1)C(OCCC)=O)C(OC1=C(SC)C=CC=C1)=O |