| SpectraBase Spectrum ID |
LXYN31CtUpL |
| Name |
6-(3,4-Dimethoxyphenyl)-2-(methylthio)-5,6-dihydro-4H-benzo[A]phenalene-1-carbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
425.144950157 u |
| Formula |
C27H23NO2S |
| InChI |
InChI=1S/C27H23NO2S/c1-29-23-11-9-17(13-24(23)30-2)19-10-8-18-14-25(31-3)22(15-28)27-20-7-5-4-6-16(20)12-21(19)26(18)27/h4-7,9,11-14,19H,8,10H2,1-3H3 |
| InChIKey |
UBJHCHUREZASOB-UHFFFAOYSA-N |
| Molecular Weight |
425.546 g/mol |
| SMILES |
C12=C3C(C=4C=C(OC)C(=CC4)OC)CCC1=CC(SC)=C(C2=C1C(C=CC=C1)=C3)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.942081 |
![6-(3,4-dimethoxyphenyl)-2-(methylthio)-5,6-dihydro-4H-benzo[a]phenalene-1-carbonitrile](/api/spectrum/LXYN31CtUpL/structure.png?h=300&w=458 "6-(3,4-dimethoxyphenyl)-2-(methylthio)-5,6-dihydro-4H-benzo[a]phenalene-1-carbonitrile")
