2-[(E)-2-ethylsulfanyl-3,3-dimethyl-but-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide

Systemtic Name: 2-[(E)-2-ethylsulfanyl-3,3-dimethyl-but-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide Openeye Name: 2-[(E)-2-ethylsulfanyl-3,3-dimethyl-but-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide CAS Name: 2-[(E)-2-(ethylthio)-3,3-dimethylbut-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide IUPAC Name: 2-[(E)-2-ethylsulfanyl-3,3-dimethylbut-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide Traditional Name: 2-[(E)-2-(ethylthio)-3,3-dimethyl-but-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide Formula: C16H22INS2 MolecularWeight: 419.38705

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Descriptors Computed from Structure

Canonical SMILES:

CCSC(=CC1=[N+](C2=CC=CC=C2S1)C)C(C)(C)C.[I-]

Isomeric SMILES

CCS/C(=C/C1=[N+](C2=CC=CC=C2S1)C)/C(C)(C)C.[I-]

InChI

InChI=1S/C16H22NS2.HI/c1-6-18-14(16(2,3)4)11-15-17(5)12-9-7-8-10-13(12)19-15;/h7-11H,6H2,1-5H3;1H/q+1;/p-1/b14-11+;