| SpectraBase Compound ID | 4iABGIxWkel |
|---|---|
| InChI | InChI=1S/C7H12O3S/c8-7-3-1-5-11(9,10)6-2-4-7/h1-6H2 |
| InChIKey | PVNJHJLDXZOLSF-UHFFFAOYSA-N |
| Mol Weight | 176.23 g/mol |
| Molecular Formula | C7H12O3S |
| Exact Mass | 176.050715 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LKeD4sDHaD4 |
|---|---|
| Name | 1,1-Dioxo-1lambda(6)-thiocan-5-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 176.050715417 u |
| Formula | C7H12O3S |
| InChI | InChI=1S/C7H12O3S/c8-7-3-1-5-11(9,10)6-2-4-7/h1-6H2 |
| InChIKey | PVNJHJLDXZOLSF-UHFFFAOYSA-N |
| Molecular Weight | 176.230 g/mol |
| SMILES | C1S(=O)(=O)CCCC(CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.9608 |