3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoate

Systemtic Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoate Openeye Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoate CAS Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)propanoate IUPAC Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoate Traditional Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)propionate Formula: C12H13O4S- MolecularWeight: 253.29422

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)SCCC(=O)[O-])OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)SCCC(=O)[O-])OC1

InChI

InChI=1S/C12H14O4S/c13-12(14)4-7-17-9-2-3-10-11(8-9)16-6-1-5-15-10/h2-3,8H,1,4-7H2,(H,13,14)/p-1