3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-didodecyl-butanedioic acid

Systemtic Name: 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-didodecyl-butanedioic acid Openeye Name: 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-didodecyl-butanedioic acid CAS Name: 3-[(1,3-benzothiazol-2-ylthio)methyl]-2,2-didodecylbutanedioic acid IUPAC Name: 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-didodecylbutanedioic acid Traditional Name: 3-[(1,3-benzothiazol-2-ylthio)methyl]-2,2-dilauryl-succinic acid Formula: C36H59NO4S2 MolecularWeight: 633.98796

Click to see the large picture

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)