4-[3-[(6-tert-butyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid

Systemtic Name: 4-[3-[(6-tert-butyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid Openeye Name: 4-[3-[(6-tert-butyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid CAS Name: 4-[3-[(6-tert-butyl-4-oxo-1H-pyrimidin-2-yl)thio]propoxy]benzoic acid IUPAC Name: 4-[3-[(6-tert-butyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid Traditional Name: 4-[3-[(6-tert-butyl-4-keto-1H-pyrimidin-2-yl)thio]propoxy]benzoic acid Formula: C18H22N2O4S MolecularWeight: 362.44328

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=O)N=C(N1)SCCCOC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC(=O)N=C(N1)SCCCOC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C18H22N2O4S/c1-18(2,3)14-11-15(21)20-17(19-14)25-10-4-9-24-13-7-5-12(6-8-13)16(22)23/h5-8,11H,4,9-10H2,1-3H3,(H,22,23)(H,19,20,21)