tert-butyl 4-[(1-tert-butyl-5-chloranyl-6-oxidanylidene-pyridazin-4-yl)sulfanylmethyl]benzoate

Systemtic Name: tert-butyl 4-[(1-tert-butyl-5-chloranyl-6-oxidanylidene-pyridazin-4-yl)sulfanylmethyl]benzoate Openeye Name: tert-butyl 4-[(1-tert-butyl-5-chloro-6-oxo-pyridazin-4-yl)sulfanylmethyl]benzoate CAS Name: 4-[[(1-tert-butyl-5-chloro-6-oxo-4-pyridazinyl)thio]methyl]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(1-tert-butyl-5-chloro-6-keto-pyridazin-4-yl)thio]methyl]benzoic acid tert-butyl ester Formula: C20H25ClN2O3S MolecularWeight: 408.9421

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N1C(=O)C(=C(C=N1)SCC2=CC=C(C=C2)C(=O)OC(C)(C)C)Cl

Isomeric SMILES

CC(C)(C)N1C(=O)C(=C(C=N1)SCC2=CC=C(C=C2)C(=O)OC(C)(C)C)Cl

InChI

InChI=1S/C20H25ClN2O3S/c1-19(2,3)23-17(24)16(21)15(11-22-23)27-12-13-7-9-14(10-8-13)18(25)26-20(4,5)6/h7-11H,12H2,1-6H3