| SpectraBase Spectrum ID |
2YXSk3aP5ZK |
| Name |
2-[2-[(Methylthio)methyl]-3-butenyl]cycloheptanone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
226.139136501 u |
| Formula |
C13H22OS |
| InChI |
InChI=1S/C13H22OS/c1-3-11(10-15-2)9-12-7-5-4-6-8-13(12)14/h3,11-12H,1,4-10H2,2H3 |
| InChIKey |
SOKFPRKIMVJCPO-UHFFFAOYSA-N |
| Molecular Weight |
226.378 g/mol |
| SMILES |
C1(C(CC(C=C)CSC)CCCCC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.919586 |
![2-[2-[(Methylthio)methyl]-3-butenyl]cycloheptanone](/api/spectrum/2YXSk3aP5ZK/structure.png?h=300&w=458 "2-[2-[(Methylthio)methyl]-3-butenyl]cycloheptanone")
