2-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-3-ethanoylsulfanyl-propanoic acid

Systemtic Name: 2-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-3-ethanoylsulfanyl-propanoic acid Openeye Name: 2-(acetylsulfanylmethyl)-3-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid CAS Name: 2-[(acetylthio)methyl]-3-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid IUPAC Name: 2-(acetylsulfanylmethyl)-3-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid Traditional Name: 2-[(acetylthio)methyl]-3-(6-chloro-1,3-benzodioxol-5-yl)propionic acid Formula: C13H13ClO5S MolecularWeight: 316.75732

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC(CC1=CC2=C(C=C1Cl)OCO2)C(=O)O

Isomeric SMILES

CC(=O)SCC(CC1=CC2=C(C=C1Cl)OCO2)C(=O)O

InChI

InChI=1S/C13H13ClO5S/c1-7(15)20-5-9(13(16)17)2-8-3-11-12(4-10(8)14)19-6-18-11/h3-4,9H,2,5-6H2,1H3,(H,16,17)