| SpectraBase Compound ID | JS3mwiipayb |
|---|---|
| InChI | InChI=1S/C5H6O3S/c1-4-2-9(7,8)3-5(4)6/h2H,3H2,1H3 |
| InChIKey | FXLAQPSXMCLLIC-UHFFFAOYSA-N |
| Mol Weight | 146.16 g/mol |
| Molecular Formula | C5H6O3S |
| Exact Mass | 146.003765 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BShjC5FAkZI |
|---|---|
| Name | 1,1-Diketo-4-methyl-thiophen-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 146.003765224 u |
| Formula | C5H6O3S |
| InChI | InChI=1S/C5H6O3S/c1-4-2-9(7,8)3-5(4)6/h2H,3H2,1H3 |
| InChIKey | FXLAQPSXMCLLIC-UHFFFAOYSA-N |
| SMILES | C=1S(CC(C1C)=O)(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.947778 |