| SpectraBase Compound ID | 5jjdZHnLz7N |
|---|---|
| InChI | InChI=1S/C12H16O2S/c1-10(2)14-12(13)9-15-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| InChIKey | UIPPTDNVMXHXGV-UHFFFAOYSA-N |
| Mol Weight | 224.32 g/mol |
| Molecular Formula | C12H16O2S |
| Exact Mass | 224.087101 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 67nEbCqEqCv |
|---|---|
| Name | (Benzylthio)acetic acid, isopropyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 224.087100927 u |
| Formula | C12H16O2S |
| InChI | InChI=1S/C12H16O2S/c1-10(2)14-12(13)9-15-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| InChIKey | UIPPTDNVMXHXGV-UHFFFAOYSA-N |
| Molecular Weight | 224.318 g/mol |
| SMILES | CC(OC(=O)CSCC1=CC=CC=C1)C |
| Spectrum/Structure Validation Score (Raman) | 0.975586 |