3-[5-chloranyl-2-(2-methylsulfanylprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[5-chloranyl-2-(2-methylsulfanylprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[5-chloro-2-(2-methylsulfanylprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[5-chloro-2-[2-(methylthio)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[5-chloro-2-(2-methylsulfanylprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[5-chloro-2-[2-(methylthio)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C14H16ClNO3S3 MolecularWeight: 377.92974

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-])SC

Isomeric SMILES

CC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-])SC

InChI

InChI=1S/C14H16ClNO3S3/c1-10(20-2)8-14-16(6-3-7-22(17,18)19)12-9-11(15)4-5-13(12)21-14/h4-5,8-9H,3,6-7H2,1-2H3