5-(4-methyl-2-methylsulfanyl-pyrimidin-5-yl)penta-2,4-diynyl 4-methylbenzenesulfonate

Systemtic Name: 5-(4-methyl-2-methylsulfanyl-pyrimidin-5-yl)penta-2,4-diynyl 4-methylbenzenesulfonate Openeye Name: 5-(4-methyl-2-methylsulfanyl-pyrimidin-5-yl)penta-2,4-diynyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 5-[4-methyl-2-(methylthio)-5-pyrimidinyl]penta-2,4-diynyl ester IUPAC Name: 5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)penta-2,4-diynyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 5-[4-methyl-2-(methylthio)pyrimidin-5-yl]penta-2,4-diynyl ester Formula: C18H16N2O3S2 MolecularWeight: 372.46124

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC#CC#CC2=CN=C(N=C2C)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC#CC#CC2=CN=C(N=C2C)SC

InChI

InChI=1S/C18H16N2O3S2/c1-14-8-10-17(11-9-14)25(21,22)23-12-6-4-5-7-16-13-19-18(24-3)20-15(16)2/h8-11,13H,12H2,1-3H3