| SpectraBase Compound ID | 1R3S24FEMvO |
|---|---|
| InChI | InChI=1S/C9H9BrOS/c1-7(11)12-6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3 |
| InChIKey | IDXCVDRJGRYLGO-UHFFFAOYSA-N |
| Mol Weight | 245.13 g/mol |
| Molecular Formula | C9H9BrOS |
| Exact Mass | 243.955749 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4pRXPJt8Bw1 |
|---|---|
| Name | 2-Bromobenzyl mercaptan, S-acetyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 243.955749083 u |
| Formula | C9H9BrOS |
| InChI | InChI=1S/C9H9BrOS/c1-7(11)12-6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3 |
| InChIKey | IDXCVDRJGRYLGO-UHFFFAOYSA-N |
| Molecular Weight | 245.134 g/mol |
| SMILES | C(SC(C)=O)C1=C(C=CC=C1)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.890563 |