(E)-but-2-enedioic acid; 4H-1,4-thiazepin-5-one; hydrate

Systemtic Name: (E)-but-2-enedioic acid; 4H-1,4-thiazepin-5-one; hydrate Openeye Name: fumaric acid; 4H-1,4-thiazepin-5-one; hydrate CAS Name: (E)-2-butenedioic acid; 4H-1,4-thiazepin-5-one; hydrate IUPAC Name: (E)-but-2-enedioic acid; 4H-1,4-thiazepin-5-one; hydrate Traditional Name: fumaric acid; 4H-1,4-thiazepin-5-one; hydrate Formula: C9H11NO6S MolecularWeight: 261.25174

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Descriptors Computed from Structure

Canonical SMILES:

C1=CSC=CNC1=O.C(=CC(=O)O)C(=O)O.O

Isomeric SMILES

C1=CSC=CNC1=O.C(=C/C(=O)O)\C(=O)O.O

InChI

InChI=1S/C5H5NOS.C4H4O4.H2O/c7-5-1-3-8-4-2-6-5;5-3(6)1-2-4(7)8;/h1-4H,(H,6,7);1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;