| SpectraBase Compound ID | 2QRSc05fctK |
|---|---|
| InChI | InChI=1S/C12H7IS2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H |
| InChIKey | ZNXIBCRDQZGGOV-UHFFFAOYSA-N |
| Mol Weight | 342.21 g/mol |
| Molecular Formula | C12H7IS2 |
| Exact Mass | 341.903388 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FIpnYyHlp4W |
|---|---|
| Name | 1-Iodothianthrene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 341.903387573 u |
| Formula | C12H7IS2 |
| InChI | InChI=1S/C12H7IS2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H |
| InChIKey | ZNXIBCRDQZGGOV-UHFFFAOYSA-N |
| Molecular Weight | 342.212 g/mol |
| SMILES | C=12SC3=C(SC2=CC=CC1I)C=CC=C3 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.855177 |