3-(1,3-benzothiazol-2-ylsulfanyloxycarbonyl)-5-ethyl-3-(2-ethylhexyl)nonanoic acid

Systemtic Name: 3-(1,3-benzothiazol-2-ylsulfanyloxycarbonyl)-5-ethyl-3-(2-ethylhexyl)nonanoic acid Openeye Name: 3-(1,3-benzothiazol-2-ylsulfanyloxycarbonyl)-5-ethyl-3-(2-ethylhexyl)nonanoic acid CAS Name: 3-[(1,3-benzothiazol-2-ylthio)oxy-oxomethyl]-5-ethyl-3-(2-ethylhexyl)nonanoic acid IUPAC Name: 3-(1,3-benzothiazol-2-ylsulfanyloxycarbonyl)-5-ethyl-3-(2-ethylhexyl)nonanoic acid Traditional Name: 3-(1,3-benzothiazol-2-ylthio)oxycarbonyl-5-ethyl-3-(2-ethylhexyl)pelargonic acid Formula: C27H41NO4S2 MolecularWeight: 507.74874

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CC(CC(CC)CCCC)(CC(=O)O)C(=O)OSC1=NC2=CC=CC=C2S1

Isomeric SMILES

CCCCC(CC)CC(CC(CC)CCCC)(CC(=O)O)C(=O)OSC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C27H41NO4S2/c1-5-9-13-20(7-3)17-27(19-24(29)30,18-21(8-4)14-10-6-2)25(31)32-34-26-28-22-15-11-12-16-23(22)33-26/h11-12,15-16,20-21H,5-10,13-14,17-19H2,1-4H3,(H,29,30)