| SpectraBase Compound ID | 4cBWMTbZjtX |
|---|---|
| InChI | InChI=1S/C13H18O2S/c1-3-4-5-10-15-13(14)11-6-8-12(16-2)9-7-11/h6-9H,3-5,10H2,1-2H3 |
| InChIKey | HEDLMGFLYIMWCE-UHFFFAOYSA-N |
| Mol Weight | 238.34 g/mol |
| Molecular Formula | C13H18O2S |
| Exact Mass | 238.102751 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D29ZUfLtljD |
|---|---|
| Name | Benzoic acid, 4-(methylthio)-, pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 238.102750992 u |
| Formula | C13H18O2S |
| InChI | InChI=1S/C13H18O2S/c1-3-4-5-10-15-13(14)11-6-8-12(16-2)9-7-11/h6-9H,3-5,10H2,1-2H3 |
| InChIKey | HEDLMGFLYIMWCE-UHFFFAOYSA-N |
| Molecular Weight | 238.345 g/mol |
| SMILES | C1=CC(=CC=C1C(=O)OCCCCC)SC |