carbamodithioate](/api/spectrum/DZwxv5rks7t/structure.png?h=300&w=458 "[3'-Mercaptopropyl](benzoyl)carbamodithioate")
| SpectraBase Compound ID | CJ60yyLg6Cv |
|---|---|
| InChI | InChI=1S/C11H13NOS3/c13-10(9-5-2-1-3-6-9)12-11(15)16-8-4-7-14/h1-3,5-6,14H,4,7-8H2,(H,12,13,15) |
| InChIKey | FCPHVTGATNSSRR-UHFFFAOYSA-N |
| Mol Weight | 271.41 g/mol |
| Molecular Formula | C11H13NOS3 |
| Exact Mass | 271.015928 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DZwxv5rks7t |
|---|---|
| Name | [3'-Mercaptopropyl](benzoyl)carbamodithioate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 271.015927564 u |
| Formula | C11H13NOS3 |
| InChI | InChI=1S/C11H13NOS3/c13-10(9-5-2-1-3-6-9)12-11(15)16-8-4-7-14/h1-3,5-6,14H,4,7-8H2,(H,12,13,15) |
| InChIKey | FCPHVTGATNSSRR-UHFFFAOYSA-N |
| SMILES | C(NC(=S)SCCCS)(=O)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.951684 |