2-[2-(1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid

Systemtic Name: 2-[2-(1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid Openeye Name: 2-[2-(1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid CAS Name: 2-[2-(1,3-benzodioxol-5-yl)ethylthio]propanoic acid IUPAC Name: 2-[2-(1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid Traditional Name: 2-(homopiperonylthio)propionic acid Formula: C12H14O4S MolecularWeight: 254.30216

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)SCCC1=CC2=C(C=C1)OCO2

Isomeric SMILES

CC(C(=O)O)SCCC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C12H14O4S/c1-8(12(13)14)17-5-4-9-2-3-10-11(6-9)16-7-15-10/h2-3,6,8H,4-5,7H2,1H3,(H,13,14)