sodium 2-[2-(1,3-benzodioxol-5-yl)ethylsulfanyl]-2-methyl-propanoate

Systemtic Name: sodium 2-[2-(1,3-benzodioxol-5-yl)ethylsulfanyl]-2-methyl-propanoate Openeye Name: sodium 2-[2-(1,3-benzodioxol-5-yl)ethylsulfanyl]-2-methyl-propanoate CAS Name: sodium 2-[2-(1,3-benzodioxol-5-yl)ethylthio]-2-methylpropanoate IUPAC Name: sodium 2-[2-(1,3-benzodioxol-5-yl)ethylsulfanyl]-2-methylpropanoate Traditional Name: sodium 2-(homopiperonylthio)-2-methyl-propionate Formula: C13H15NaO4S MolecularWeight: 290.31057

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(=O)[O-])SCCC1=CC2=C(C=C1)OCO2.[Na+]

Isomeric SMILES

CC(C)(C(=O)[O-])SCCC1=CC2=C(C=C1)OCO2.[Na+]

InChI

InChI=1S/C13H16O4S.Na/c1-13(2,12(14)15)18-6-5-9-3-4-10-11(7-9)17-8-16-10;/h3-4,7H,5-6,8H2,1-2H3,(H,14,15);/q;+1/p-1