3-[2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(Z)-2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(Z)-2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C15H20NO3S3+ MolecularWeight: 358.5192

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=CC=CC=C2S1)CCCS(=O)(=O)O)SC

Isomeric SMILES

CC/C(=C/C1=[N+](C2=CC=CC=C2S1)CCCS(=O)(=O)O)/SC

InChI

InChI=1S/C15H19NO3S3/c1-3-12(20-2)11-15-16(9-6-10-22(17,18)19)13-7-4-5-8-14(13)21-15/h4-5,7-8,11H,3,6,9-10H2,1-2H3/p+1/b12-11-