2-[1-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]octyl]propanedioate

Systemtic Name: 2-[1-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]octyl]propanedioate Openeye Name: 2-[1-(1-phenyltetrazol-5-yl)sulfanyloctyl]propanedioate CAS Name: 2-[1-[(1-phenyl-5-tetrazolyl)thio]octyl]propanedioate IUPAC Name: 2-[1-(1-phenyltetrazol-5-yl)sulfanyloctyl]propanedioate Traditional Name: 2-[1-[(1-phenyltetrazol-5-yl)thio]octyl]malonate Formula: C18H22N4O4S-2 MolecularWeight: 390.45668

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(C(C(=O)[O-])C(=O)[O-])SC1=NN=NN1C2=CC=CC=C2

Isomeric SMILES

CCCCCCCC(C(C(=O)[O-])C(=O)[O-])SC1=NN=NN1C2=CC=CC=C2

InChI

InChI=1S/C18H24N4O4S/c1-2-3-4-5-9-12-14(15(16(23)24)17(25)26)27-18-19-20-21-22(18)13-10-7-6-8-11-13/h6-8,10-11,14-15H,2-5,9,12H2,1H3,(H,23,24)(H,25,26)/p-2