3-(2-azanylethylsulfanyl)-1-(1-hydroxyethyl)-8-oxidanylidene-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-(2-azanylethylsulfanyl)-1-(1-hydroxyethyl)-8-oxidanylidene-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-(2-aminoethylsulfanyl)-1-(1-hydroxyethyl)-8-oxo-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-(2-aminoethylthio)-1-(1-hydroxyethyl)-8-oxo-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-(2-aminoethylsulfanyl)-1-(1-hydroxyethyl)-8-oxo-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-(2-aminoethylthio)-1-(1-hydroxyethyl)-8-keto-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C12H19N2O4S+ MolecularWeight: 287.35526

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Descriptors Computed from Structure

Canonical SMILES:

CC([N+]12C(CCC(=C1C(=O)O)SCCN)CC2=O)O

Isomeric SMILES

CC([N+]12C(CCC(=C1C(=O)O)SCCN)CC2=O)O

InChI

InChI=1S/C12H18N2O4S/c1-7(15)14-8(6-10(14)16)2-3-9(19-5-4-13)11(14)12(17)18/h7-8,15H,2-6,13H2,1H3/p+1