4-[(6-butyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 4-[(6-butyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[(6-butyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[(6-butyl-4-oxo-1H-pyrimidin-2-yl)thio]methyl]benzoic acid IUPAC Name: 4-[(6-butyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(6-butyl-4-keto-1H-pyrimidin-2-yl)thio]methyl]benzoic acid Formula: C16H18N2O3S MolecularWeight: 318.39072

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC(=O)N=C(N1)SCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CCCCC1=CC(=O)N=C(N1)SCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C16H18N2O3S/c1-2-3-4-13-9-14(19)18-16(17-13)22-10-11-5-7-12(8-6-11)15(20)21/h5-9H,2-4,10H2,1H3,(H,20,21)(H,17,18,19)