| SpectraBase Compound ID | LMeOPruSYck |
|---|---|
| InChI | InChI=1S/C13H18OS2/c1-4-15-13(16-5-2)12(14)11-8-6-10(3)7-9-11/h6-9,13H,4-5H2,1-3H3 |
| InChIKey | WGUPYSHWYQJRQJ-UHFFFAOYSA-N |
| Mol Weight | 254.41 g/mol |
| Molecular Formula | C13H18OS2 |
| Exact Mass | 254.079908 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | H08LiaviIQO |
|---|---|
| Name | p-Tolylglyoxal, 1-(diethyl mercaptal) |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 254.079907547 u |
| Formula | C13H18OS2 |
| InChI | InChI=1S/C13H18OS2/c1-4-15-13(16-5-2)12(14)11-8-6-10(3)7-9-11/h6-9,13H,4-5H2,1-3H3 |
| InChIKey | WGUPYSHWYQJRQJ-UHFFFAOYSA-N |
| Molecular Weight | 254.406 g/mol |
| SMILES | C=1C(=CC=C(C1)C)C(C(SCC)SCC)=O |
| Spectrum/Structure Validation Score (Raman) | 0.943674 |