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

Systemtic Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoate Openeye Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoate CAS Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)propanoate IUPAC Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoate Traditional Name: (2S)-2-(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:

CC(C(=O)[O-])SC1=CC2=C(C=C1)OCCCO2

Isomeric SMILES

C[C@@H](C(=O)[O-])SC1=CC2=C(C=C1)OCCCO2

InChI

InChI=1S/C12H14O4S/c1-8(12(13)14)17-9-3-4-10-11(7-9)16-6-2-5-15-10/h3-4,7-8H,2,5-6H2,1H3,(H,13,14)/p-1/t8-/m0/s1