| SpectraBase Compound ID | 3ghEQrs7w6E |
|---|---|
| InChI | InChI=1S/C9H9F3S/c1-6-3-7(2)5-8(4-6)13-9(10,11)12/h3-5H,1-2H3 |
| InChIKey | ORTWZUTWUKGBNK-UHFFFAOYSA-N |
| Mol Weight | 206.23 g/mol |
| Molecular Formula | C9H9F3S |
| Exact Mass | 206.037706 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | JCdfv9dOHZb |
|---|---|
| Name | (3,5-Dimethylphenyl)(trifluoromethyl)sulfane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 206.037705953 u |
| Formula | C9H9F3S |
| InChI | InChI=1S/C9H9F3S/c1-6-3-7(2)5-8(4-6)13-9(10,11)12/h3-5H,1-2H3 |
| InChIKey | ORTWZUTWUKGBNK-UHFFFAOYSA-N |
| Molecular Weight | 206.226 g/mol |
| SMILES | C1=C(C=C(C=C1C)SC(F)(F)F)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.824525 |