| SpectraBase Compound ID | 1BhyLDpLaGN |
|---|---|
| InChI | InChI=1S/C12H16OS/c1-3-11(13)12(4-2)14-10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3 |
| InChIKey | HKJOUZGGWQTKRD-UHFFFAOYSA-N |
| Mol Weight | 208.32 g/mol |
| Molecular Formula | C12H16OS |
| Exact Mass | 208.092186 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | E1ZdYfsFGwk |
|---|---|
| Name | 3-Hexanone, 4-(phenylthio)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 208.092186308 u |
| Formula | C12H16OS |
| InChI | InChI=1S/C12H16OS/c1-3-11(13)12(4-2)14-10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3 |
| InChIKey | HKJOUZGGWQTKRD-UHFFFAOYSA-N |
| Molecular Weight | 208.319 g/mol |
| SMILES | C(SC=1C=CC=CC1)(C(=O)CC)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.964588 |