methyl 3-(4-methyl-2-oxidanyl-5-thiocyanato-phenyl)propanoate

Systemtic Name: methyl 3-(4-methyl-2-oxidanyl-5-thiocyanato-phenyl)propanoate Openeye Name: methyl 3-(2-hydroxy-4-methyl-5-thiocyanato-phenyl)propanoate CAS Name: 3-(2-hydroxy-4-methyl-5-thiocyanatophenyl)propanoic acid methyl ester IUPAC Name: methyl 3-(2-hydroxy-4-methyl-5-thiocyanatophenyl)propanoate Traditional Name: 3-(2-hydroxy-4-methyl-5-thiocyanato-phenyl)propionic acid methyl ester Formula: C12H13NO3S MolecularWeight: 251.30152

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1SC#N)CCC(=O)OC)O

Isomeric SMILES

CC1=CC(=C(C=C1SC#N)CCC(=O)OC)O

InChI

InChI=1S/C12H13NO3S/c1-8-5-10(14)9(3-4-12(15)16-2)6-11(8)17-7-13/h5-6,14H,3-4H2,1-2H3