| SpectraBase Compound ID | GkqQ8MQ9YP6 |
|---|---|
| InChI | InChI=1S/C13H18OS/c1-9-8-11(13(3,4)5)6-7-12(9)15-10(2)14/h6-8H,1-5H3 |
| InChIKey | LXPPYRHPUQLUCL-UHFFFAOYSA-N |
| Mol Weight | 222.35 g/mol |
| Molecular Formula | C13H18OS |
| Exact Mass | 222.107836 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9XStbRPOabz |
|---|---|
| Name | 4-Tert-butyl-2-methylthiophenol, S-acetyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.107836373 u |
| Formula | C13H18OS |
| InChI | InChI=1S/C13H18OS/c1-9-8-11(13(3,4)5)6-7-12(9)15-10(2)14/h6-8H,1-5H3 |
| InChIKey | LXPPYRHPUQLUCL-UHFFFAOYSA-N |
| Molecular Weight | 222.346 g/mol |
| SMILES | C1(SC(C)=O)=C(C=C(C=C1)C(C)(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.922524 |