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

Systemtic Name: 2-[(6-butyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 2-[(6-butyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 2-[[(6-butyl-4-oxo-1H-pyrimidin-2-yl)thio]methyl]benzoic acid IUPAC Name: 2-[(6-butyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 2-[[(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=CC=C2C(=O)O

Isomeric SMILES

CCCCC1=CC(=O)N=C(N1)SCC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C16H18N2O3S/c1-2-3-7-12-9-14(19)18-16(17-12)22-10-11-6-4-5-8-13(11)15(20)21/h4-6,8-9H,2-3,7,10H2,1H3,(H,20,21)(H,17,18,19)