![Cycloheptanone, 2-[bis(methylthio)methylene]-](/api/spectrum/C2ERQhdGEb2/structure.png?h=300&w=458 "Cycloheptanone, 2-[bis(methylthio)methylene]-")
| SpectraBase Compound ID | HP1h3UTXpKf |
|---|---|
| InChI | InChI=1S/C10H16OS2/c1-12-10(13-2)8-6-4-3-5-7-9(8)11/h3-7H2,1-2H3 |
| InChIKey | YYSLPUNNAIYZDW-UHFFFAOYSA-N |
| Mol Weight | 216.36 g/mol |
| Molecular Formula | C10H16OS2 |
| Exact Mass | 216.064257 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | C2ERQhdGEb2 |
|---|---|
| Name | Cycloheptanone, 2-[bis(methylthio)methylene]- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 216.064257482 u |
| Formula | C10H16OS2 |
| InChI | InChI=1S/C10H16OS2/c1-12-10(13-2)8-6-4-3-5-7-9(8)11/h3-7H2,1-2H3 |
| InChIKey | YYSLPUNNAIYZDW-UHFFFAOYSA-N |
| Molecular Weight | 216.357 g/mol |
| SMILES | C1(=C(SC)SC)C(=O)CCCCC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.950403 |