3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-didodecyl-butanedioate

Systemtic Name: 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-didodecyl-butanedioate Openeye Name: 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-didodecyl-butanedioate CAS Name: 3-[(1,3-benzothiazol-2-ylthio)methyl]-2,2-didodecylbutanedioate IUPAC Name: 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-didodecylbutanedioate Traditional Name: 3-[(1,3-benzothiazol-2-ylthio)methyl]-2,2-dilauryl-succinate Formula: C36H57NO4S2-2 MolecularWeight: 631.97208

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C36H59NO4S2/c1-3-5-7-9-11-13-15-17-19-23-27-36(34(40)41,28-24-20-18-16-14-12-10-8-6-4-2)30(33(38)39)29-42-35-37-31-25-21-22-26-32(31)43-35/h21-22,25-26,30H,3-20,23-24,27-29H2,1-2H3,(H,38,39)(H,40,41)/p-2