| SpectraBase Compound ID | AlgrOBpuvkK |
|---|---|
| InChI | InChI=1S/C12H14O2S/c1-10(13)7-8-11(14)9-15-12-5-3-2-4-6-12/h2-6H,7-9H2,1H3 |
| InChIKey | QDRLXXFTACHQKN-UHFFFAOYSA-N |
| Mol Weight | 222.3 g/mol |
| Molecular Formula | C12H14O2S |
| Exact Mass | 222.071451 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9mkesSO5uyD |
|---|---|
| Name | 1-(Phenylthio)hexane-2,5-dione |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.071450863 u |
| Formula | C12H14O2S |
| InChI | InChI=1S/C12H14O2S/c1-10(13)7-8-11(14)9-15-12-5-3-2-4-6-12/h2-6H,7-9H2,1H3 |
| InChIKey | QDRLXXFTACHQKN-UHFFFAOYSA-N |
| Molecular Weight | 222.302 g/mol |
| SMILES | C(SC=1C=CC=CC1)C(=O)CCC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.98087 |