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Benzoic acid, 2-[(2-phenylethyl)thio]-, methyl ester

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Benzoic acid, 2-[(2-phenylethyl)thio]-, methyl ester
SpectraBase Compound ID I50HD3edCN9
InChI InChI=1S/C16H16O2S/c1-18-16(17)14-9-5-6-10-15(14)19-12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKey UCWGVBOFJQNVME-UHFFFAOYSA-N
Mol Weight 272.36 g/mol
Molecular Formula C16H16O2S
Exact Mass 272.087101 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KOoG01n49kP
Name Benzoic acid, 2-[(2-phenylethyl)thio]-, methyl ester; benzoic acid, o-(phenethylthio)-, methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 272.087100927 u
Formula C16H16O2S
InChI InChI=1S/C16H16O2S/c1-18-16(17)14-9-5-6-10-15(14)19-12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKey UCWGVBOFJQNVME-UHFFFAOYSA-N
Molecular Weight 272.362 g/mol
SMILES C1(=CC=CC=C1)CCSC1=C(C=CC=C1)C(OC)=O