(E)-but-2-enedioate; 2,3,4,5-tetramethylthionine

Systemtic Name: (E)-but-2-enedioate; 2,3,4,5-tetramethylthionine Openeye Name: (E)-but-2-enedioate; 2,3,4,5-tetramethylthionine CAS Name: (E)-2-butenedioate; 2,3,4,5-tetramethylthionin IUPAC Name: (E)-but-2-enedioate; 2,3,4,5-tetramethylthionine Traditional Name: 2,3,4,5-tetramethylthionin fumarate Formula: C16H18O4S-2 MolecularWeight: 306.37672

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(SC=CC=C1)C)C)C.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CC1=C(C(=C(SC=CC=C1)C)C)C.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/C12H16S.C4H4O4/c1-9-7-5-6-8-13-12(4)11(3)10(9)2;5-3(6)1-2-4(7)8/h5-8H,1-4H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+