methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (Z)-4-hydroxy-4-oxo-but-2-enoate; methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ammonium CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ammonium IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; methyl-propargyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ammonium Formula: C18H21NO4S MolecularWeight: 347.42864

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CC#C)C1CCCSC2=CC=CC=C12.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C[NH+](CC#C)C1CCCSC2=CC=CC=C12.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C14H17NS.C4H4O4/c1-3-10-15(2)13-8-6-11-16-14-9-5-4-7-12(13)14;5-3(6)1-2-4(7)8/h1,4-5,7,9,13H,6,8,10-11H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-