| SpectraBase Compound ID | 76dglOWz8Cr |
|---|---|
| InChI | InChI=1S/C10H10OS/c11-10-7-12-6-5-8-3-1-2-4-9(8)10/h1-4H,5-7H2 |
| InChIKey | RCTIOGJZWWWRBU-UHFFFAOYSA-N |
| Mol Weight | 178.25 g/mol |
| Molecular Formula | C10H10OS |
| Exact Mass | 178.045236 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LnHEIVE6sBz |
|---|---|
| Name | 4,5-Dihydro-3-benzothiepin-1(2H)-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 178.045236115 u |
| Formula | C10H10OS |
| InChI | InChI=1S/C10H10OS/c11-10-7-12-6-5-8-3-1-2-4-9(8)10/h1-4H,5-7H2 |
| InChIKey | RCTIOGJZWWWRBU-UHFFFAOYSA-N |
| Molecular Weight | 178.249 g/mol |
| SMILES | C1SCC(C2=C(C1)C=CC=C2)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.825502 |