pentyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethanoate bromide

Systemtic Name: pentyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethanoate bromide Openeye Name: pentyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate bromide CAS Name: 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)thio]acetic acid pentyl ester bromide IUPAC Name: pentyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate bromide Traditional Name: 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)thio]acetic acid amyl ester bromide Formula: C15H20BrNO2S2 MolecularWeight: 390.3588

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC(=O)CSC1=[N+](C2=CC=CC=C2S1)C.[Br-]

Isomeric SMILES

CCCCCOC(=O)CSC1=[N+](C2=CC=CC=C2S1)C.[Br-]

InChI

InChI=1S/C15H20NO2S2.BrH/c1-3-4-7-10-18-14(17)11-19-15-16(2)12-8-5-6-9-13(12)20-15;/h5-6,8-9H,3-4,7,10-11H2,1-2H3;1H/q+1;/p-1