| SpectraBase Compound ID | KaVJen4BTm0 |
|---|---|
| InChI | InChI=1S/C8H9NO2S/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3 |
| InChIKey | AORBFEJXQFEZLF-UHFFFAOYSA-N |
| Mol Weight | 183.22 g/mol |
| Molecular Formula | C8H9NO2S |
| Exact Mass | 183.0354 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 74c26eILB9q |
|---|---|
| Name | Methyl 4-nitro-o-tolyl sulfide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 183.035399706 u |
| Formula | C8H9NO2S |
| InChI | InChI=1S/C8H9NO2S/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3 |
| InChIKey | AORBFEJXQFEZLF-UHFFFAOYSA-N |
| Molecular Weight | 183.225 g/mol |
| SMILES | N(=O)(=O)C1=CC(=C(C=C1)SC)C |
| Spectrum/Structure Validation Score (Raman) | 0.981164 |