2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]sulfanylethanoic acid

Systemtic Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]sulfanylethanoic acid Openeye Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-ethyl]sulfanylacetic acid CAS Name: 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethyl]thio]acetic acid IUPAC Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid Traditional Name: 2-[[2-keto-2-(4-piperonylpiperazino)ethyl]thio]acetic acid Formula: C16H20N2O5S MolecularWeight: 352.4054

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CSCC(=O)O

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CSCC(=O)O

InChI

InChI=1S/C16H20N2O5S/c19-15(9-24-10-16(20)21)18-5-3-17(4-6-18)8-12-1-2-13-14(7-12)23-11-22-13/h1-2,7H,3-6,8-11H2,(H,20,21)