| SpectraBase Spectrum ID |
IVBNOY2YBL9 |
| Name |
(2R,ss)-2-[(1S)-1-(4-Methylphenyl)-1-(4-methoxyphenylamino)methyl]-1,3-benzoxathiole-3(2H)-oxide |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
379.124214711 u |
| Formula |
C22H21NO3S |
| InChI |
InChI=1S/C22H21NO3S/c1-15-7-9-16(10-8-15)21(23-17-11-13-18(25-2)14-12-17)22-26-19-5-3-4-6-20(19)27(22)24/h3-14,21-23H,1-2H3/t21-,22+,27?/m0/s1 |
| InChIKey |
RDRBYHSYVODOSG-QNWUEUMSSA-N |
| Molecular Weight |
379.474 g/mol |
| SMILES |
[C@]1(S(C=2C(O1)=CC=CC2)=O)([C@@](NC1=CC=C(C=C1)OC)(C1=CC=C(C=C1)C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.819505 |
![(2R,ss)-2-[(1S)-1-(4-Methylphenyl)-1-(4-methoxyphenylamino)methyl]-1,3-benzoxathiole-3(2H)-oxide](/api/spectrum/IVBNOY2YBL9/structure.png?h=300&w=458 "(2R,ss)-2-[(1S)-1-(4-Methylphenyl)-1-(4-methoxyphenylamino)methyl]-1,3-benzoxathiole-3(2H)-oxide")
