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

Systemtic Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanoic acid Openeye Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanoic acid CAS Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)butanoic acid IUPAC Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanoic acid Traditional Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)butyric acid Formula: C13H16O4S MolecularWeight: 268.32874

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)O)SC1=CC2=C(C=C1)OCCCO2

Isomeric SMILES

CCC(C(=O)O)SC1=CC2=C(C=C1)OCCCO2

InChI

InChI=1S/C13H16O4S/c1-2-12(13(14)15)18-9-4-5-10-11(8-9)17-7-3-6-16-10/h4-5,8,12H,2-3,6-7H2,1H3,(H,14,15)