2-[2-(1,3-benzodioxol-5-yl)butan-2-ylsulfanyl]ethanoic acid

Systemtic Name: 2-[2-(1,3-benzodioxol-5-yl)butan-2-ylsulfanyl]ethanoic acid Openeye Name: 2-[1-(1,3-benzodioxol-5-yl)-1-methyl-propyl]sulfanylacetic acid CAS Name: 2-[2-(1,3-benzodioxol-5-yl)butan-2-ylthio]acetic acid IUPAC Name: 2-[2-(1,3-benzodioxol-5-yl)butan-2-ylsulfanyl]acetic acid Traditional Name: 2-[[1-(1,3-benzodioxol-5-yl)-1-methyl-propyl]thio]acetic acid Formula: C13H16O4S MolecularWeight: 268.32874

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C1=CC2=C(C=C1)OCO2)SCC(=O)O

Isomeric SMILES

CCC(C)(C1=CC2=C(C=C1)OCO2)SCC(=O)O

InChI

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