| SpectraBase Spectrum ID |
BEFpvrSs3YW |
| Name |
(S)-1-(3,5-Bis(trifluoromethyl)phenyl)-3-(1-(4-bromophenyl)ethyl)thiourea |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C17H13BrF6N2S |
| InChI |
InChI=1S/C17H13BrF6N2S/c1-9(10-2-4-13(18)5-3-10)25-15(27)26-14-7-11(16(19,20)21)6-12(8-14)17(22,23)24/h2-9H,1H3,(H2,25,26,27)/t9-/m0/s1 |
| InChIKey |
QZDNHAJCISXGGS-VIFPVBQESA-N |
| Instrument Name |
Finnigan MAT 95 |
| Ionization Type |
EI |
| Literature Reference DOI |
10.3762/bjoc.8.160 |
| Molecular Weight |
471.259 g/mol |
| Optical Rotation |
[a]20D = -18.7 (c = 1.02, CHCl3) |
| Reported Formula |
C17H13BrF6N2S |
| SMILES |
N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(N[C@](c1ccc(cc1)Br)(C)[H])=S |
| SPLASH |
splash10-0ff0-1920100000-c1ff93eb8edd32c70503 |
| Source of Spectrum |
BJO-8-SM11-(S)-9i |
| Thin-Layer Chromatography |
Rf = 0.28 (c-Hex/EtOAc, 5:1) |
| Wiley ID |
1864981 |
