| SpectraBase Compound ID | 2H2H75IJBSr |
|---|---|
| InChI | InChI=1S/C13H18OS/c1-13(2,3)12(14)9-10-15-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3 |
| InChIKey | RSQOXXWOYLOAEJ-UHFFFAOYSA-N |
| Mol Weight | 222.35 g/mol |
| Molecular Formula | C13H18OS |
| Exact Mass | 222.107836 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Lk6t5n1B3Za |
|---|---|
| Name | 2,2-Dimethyl-5-(phenylthio)-3-pentanone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.107836373 u |
| Formula | C13H18OS |
| InChI | InChI=1S/C13H18OS/c1-13(2,3)12(14)9-10-15-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3 |
| InChIKey | RSQOXXWOYLOAEJ-UHFFFAOYSA-N |
| Molecular Weight | 222.346 g/mol |
| SMILES | C(=O)(C(C)(C)C)CCSC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.909552 |