[3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl] 4-methylbenzenesulfonate

Systemtic Name: [3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl] 4-methylbenzenesulfonate Openeye Name: [3-(4,6,6-trimethyl-2-thioxo-1H-pyrimidin-3-yl)phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl] ester IUPAC Name: [3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-(4,6,6-trimethyl-2-thioxo-1H-pyrimidin-3-yl)phenyl] ester Formula: C20H22N2O3S2 MolecularWeight: 402.53028

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)N3C(=CC(NC3=S)(C)C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)N3C(=CC(NC3=S)(C)C)C

InChI

InChI=1S/C20H22N2O3S2/c1-14-8-10-18(11-9-14)27(23,24)25-17-7-5-6-16(12-17)22-15(2)13-20(3,4)21-19(22)26/h5-13H,1-4H3,(H,21,26)