| SpectraBase Compound ID | 61TPeJvVLpA |
|---|---|
| InChI | InChI=1S/C13H18O2S/c1-13(2,3)9-15-12(14)10-6-5-7-11(8-10)16-4/h5-8H,9H2,1-4H3 |
| InChIKey | DZYDUOFPBZXUCO-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 | 53NJcqD7CpJ |
|---|---|
| Name | Benzoic acid, 3-(methylthio)-, neopentyl 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/c1-13(2,3)9-15-12(14)10-6-5-7-11(8-10)16-4/h5-8H,9H2,1-4H3 |
| InChIKey | DZYDUOFPBZXUCO-UHFFFAOYSA-N |
| Molecular Weight | 238.345 g/mol |
| SMILES | C1=C(C=CC=C1C(OCC(C)(C)C)=O)SC |