3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[(3S)-3-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate Formula: C15H20N2O3S2 MolecularWeight: 340.4609

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CCCS(=O)(=O)[O-])C2=NC3=CC=CC=C3S2

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CCCS(=O)(=O)[O-])C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C15H20N2O3S2/c18-22(19,20)10-4-9-17-8-3-5-12(11-17)15-16-13-6-1-2-7-14(13)21-15/h1-2,6-7,12H,3-5,8-11H2,(H,18,19,20)/t12-/m0/s1