| SpectraBase Compound ID | L4UMktaHfU |
|---|---|
| InChI | InChI=1S/C7H7NO2S/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,11H,5H2 |
| InChIKey | MNNASYKPIIJEJF-UHFFFAOYSA-N |
| Mol Weight | 169.2 g/mol |
| Molecular Formula | C7H7NO2S |
| Exact Mass | 169.01975 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 4UNxXeUSMc1 |
|---|---|
| Name | m-Nitro-alpha-toluenethiol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 169.019749641 u |
| Formula | C7H7NO2S |
| InChI | InChI=1S/C7H7NO2S/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,11H,5H2 |
| InChIKey | MNNASYKPIIJEJF-UHFFFAOYSA-N |
| Molecular Weight | 169.198 g/mol |
| SMILES | SCC1=CC=CC(=C1)N(=O)=O |
| Spectrum/Structure Validation Score (Raman) | 0.941792 |