7-(3-methylbutyl)-5-methylsulfanyl-9-oxidanylidene-xanthene-2-carboxylic acid

Systemtic Name: 7-(3-methylbutyl)-5-methylsulfanyl-9-oxidanylidene-xanthene-2-carboxylic acid Openeye Name: 7-isopentyl-5-methylsulfanyl-9-oxo-xanthene-2-carboxylic acid CAS Name: 7-(3-methylbutyl)-5-(methylthio)-9-oxo-2-xanthenecarboxylic acid IUPAC Name: 7-(3-methylbutyl)-5-methylsulfanyl-9-oxoxanthene-2-carboxylic acid Traditional Name: 7-isoamyl-9-keto-5-(methylthio)xanthene-2-carboxylic acid Formula: C20H20O4S MolecularWeight: 356.4354

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O)SC

Isomeric SMILES

CC(C)CCC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O)SC

InChI

InChI=1S/C20H20O4S/c1-11(2)4-5-12-8-15-18(21)14-10-13(20(22)23)6-7-16(14)24-19(15)17(9-12)25-3/h6-11H,4-5H2,1-3H3,(H,22,23)