2-[(6-propyl-1,3-benzodioxol-5-yl)methylsulfanyl]benzoic acid

Systemtic Name: 2-[(6-propyl-1,3-benzodioxol-5-yl)methylsulfanyl]benzoic acid Openeye Name: 2-[(6-propyl-1,3-benzodioxol-5-yl)methylsulfanyl]benzoic acid CAS Name: 2-[(6-propyl-1,3-benzodioxol-5-yl)methylthio]benzoic acid IUPAC Name: 2-[(6-propyl-1,3-benzodioxol-5-yl)methylsulfanyl]benzoic acid Traditional Name: 2-[(6-propyl-1,3-benzodioxol-5-yl)methylthio]benzoic acid Formula: C18H18O4S MolecularWeight: 330.39812

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC2=C(C=C1CSC3=CC=CC=C3C(=O)O)OCO2

Isomeric SMILES

CCCC1=CC2=C(C=C1CSC3=CC=CC=C3C(=O)O)OCO2

InChI

InChI=1S/C18H18O4S/c1-2-5-12-8-15-16(22-11-21-15)9-13(12)10-23-17-7-4-3-6-14(17)18(19)20/h3-4,6-9H,2,5,10-11H2,1H3,(H,19,20)