| SpectraBase Compound ID | DjbduuffxVE |
|---|---|
| InChI | InChI=1S/C9H9ClOS/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3 |
| InChIKey | PUGWLRJVMNHOCL-UHFFFAOYSA-N |
| Mol Weight | 200.68 g/mol |
| Molecular Formula | C9H9ClOS |
| Exact Mass | 200.006264 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5DJJ3yGq97T |
|---|---|
| Name | S-Ethyl-4-chlorothiolbenzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 200.006263783 u |
| Formula | C9H9ClOS |
| InChI | InChI=1S/C9H9ClOS/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3 |
| InChIKey | PUGWLRJVMNHOCL-UHFFFAOYSA-N |
| Molecular Weight | 200.683 g/mol |
| SMILES | C1(Cl)=CC=C(C(=O)SCC)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.827508 |