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2-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-2-octyl-butanedioic acid

2-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-2-octyl-butanedioic acid

Systemtic Name:2-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-2-octyl-butanedioic acid
Openeye Name:2-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-2-octyl-butanedioic acid
CAS Name:2-(1,3-benzothiazol-2-ylthio)-3-methyl-2-octylbutanedioic acid
IUPAC Name:2-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-2-octylbutanedioic acid
Traditional Name:2-(1,3-benzothiazol-2-ylthio)-3-methyl-2-octyl-succinic acid
Formula: C20H27NO4S2
MolecularWeight: 409.56268
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(C(C)C(=O)O)(C(=O)O)SC1=NC2=CC=CC=C2S1


Isomeric SMILES

CCCCCCCCC(C(C)C(=O)O)(C(=O)O)SC1=NC2=CC=CC=C2S1


InChI

InChI=1S/C20H27NO4S2/c1-3-4-5-6-7-10-13-20(18(24)25,14(2)17(22)23)27-19-21-15-11-8-9-12-16(15)26-19/h8-9,11-12,14H,3-7,10,13H2,1-2H3,(H,22,23)(H,24,25)


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