5-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-3,3-dimethyl-5-oxidanylidene-pentanoic acid

Systemtic Name: 5-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-3,3-dimethyl-5-oxidanylidene-pentanoic acid Openeye Name: 5-(2,6-dimethyl-4-thiocyanato-anilino)-3,3-dimethyl-5-oxo-pentanoic acid CAS Name: 5-(2,6-dimethyl-4-thiocyanatoanilino)-3,3-dimethyl-5-oxopentanoic acid IUPAC Name: 5-(2,6-dimethyl-4-thiocyanatoanilino)-3,3-dimethyl-5-oxopentanoic acid Traditional Name: 5-(2,6-dimethyl-4-thiocyanato-anilino)-5-keto-3,3-dimethyl-valeric acid Formula: C16H20N2O3S MolecularWeight: 320.4066

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)CC(C)(C)CC(=O)O)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)CC(C)(C)CC(=O)O)C)SC#N

InChI

InChI=1S/C16H20N2O3S/c1-10-5-12(22-9-17)6-11(2)15(10)18-13(19)7-16(3,4)8-14(20)21/h5-6H,7-8H2,1-4H3,(H,18,19)(H,20,21)