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(3S)-5-keto-3-[3-(trifluoromethyl)phenyl]hexanethioic acid S-tert-butyl ester
SpectraBase Compound ID 7cVtSK4DqbC
InChI InChI=1S/C17H21F3O2S/c1-11(21)8-13(10-15(22)23-16(2,3)4)12-6-5-7-14(9-12)17(18,19)20/h5-7,9,13H,8,10H2,1-4H3/t13-/m0/s1
InChIKey IFYURZBWYGCYKQ-ZDUSSCGKSA-N
Mol Weight 346.41 g/mol
Molecular Formula C17H21F3O2S
Exact Mass 346.121436 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID F7HfrA19nmS
Name (3S)-5-keto-3-[3-(trifluoromethyl)phenyl]hexanethioic acid S-tert-butyl ester
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Formula C17H21F3O2S
InChI InChI=1S/C17H21F3O2S/c1-11(21)8-13(10-15(22)23-16(2,3)4)12-6-5-7-14(9-12)17(18,19)20/h5-7,9,13H,8,10H2,1-4H3/t13-/m0/s1
InChIKey IFYURZBWYGCYKQ-ZDUSSCGKSA-N
Molecular Weight 346.408 g/mol
SMILES C(C[C@](CC(C)=O)(c1cc(ccc1)C(F)(F)F)[H])(=O)SC(C)(C)C
SPLASH splash10-0a4j-0690000000-9c4e6d561b43bdb8db13
Source of Spectrum F-68-10055-7
Synonyms (3S)-5-oxo-3-[3-(trifluoromethyl)phenyl]hexanethioic acid S-tert-butyl ester S-tert-butyl (3S)-5-oxidanylidene-3-[3-(trifluoromethyl)phenyl]hexanethioate
Wiley ID 1574009