(1S,2S)-2-o-Toluamide-1-[4-methylthio)phenyl]-1,3-propanediol

SpectraBase Compound ID	JnS2L9FxzCQ
InChI	InChI=1S/C18H21NO3S/c1-12-5-3-4-6-15(12)18(22)19-16(11-20)17(21)13-7-9-14(23-2)10-8-13/h3-10,16-17,20-21H,11H2,1-2H3,(H,19,22)/t16-,17-/m0/s1
InChIKey	XWMKKEPGXKCJTK-IRXDYDNUSA-N Google Search
Mol Weight	331.43 g/mol
Molecular Formula	C18H21NO3S
Exact Mass	331.124215 g/mol

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SpectraBase Spectrum ID	7UtasEHkGdD
Name	(1S,2S)-2-o-Toluamide-1-[4-methylthio)phenyl]-1,3-propanediol
Alternate Name(s)	N-[(1S,2S)-1,3-dihydroxy-1-[4-(methylthio)phenyl]propan-2-yl]-2-methylbenzamide N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-(4-methylsulfanylphenyl)ethyl]-2-methyl-benzamide 2-Methyl-N-[(1S,2S)-1-(4-methylsulfanylphenyl)-1,3-bis(oxidanyl)propan-2-yl]benzamide
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Formula	C18H21NO3S
InChI	InChI=1S/C18H21NO3S/c1-12-5-3-4-6-15(12)18(22)19-16(11-20)17(21)13-7-9-14(23-2)10-8-13/h3-10,16-17,20-21H,11H2,1-2H3,(H,19,22)/t16-,17-/m0/s1
InChIKey	XWMKKEPGXKCJTK-IRXDYDNUSA-N
Molecular Weight	331.430 g/mol
SMILES	N(C(c1c(C)cccc1)=O)[C@@](CO)([C@](c1ccc(cc1)SC)(O)[H])[H]
SPLASH	splash10-014i-1900000000-61611513f2b0c9d23316
Source of Spectrum	KD-16-1117-8
Wiley ID	1636898