dimethyl 3-isothiocyanatohexanedioate

Systemtic Name: dimethyl 3-isothiocyanatohexanedioate Openeye Name: dimethyl 3-isothiocyanatohexanedioate CAS Name: 3-isothiocyanatohexanedioic acid dimethyl ester IUPAC Name: dimethyl 3-isothiocyanatohexanedioate Traditional Name: 3-isothiocyanatoadipic acid dimethyl ester Formula: C9H13NO4S MolecularWeight: 231.26882

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC(CC(=O)OC)N=C=S

Isomeric SMILES

COC(=O)CCC(CC(=O)OC)N=C=S

InChI

InChI=1S/C9H13NO4S/c1-13-8(11)4-3-7(10-6-15)5-9(12)14-2/h7H,3-5H2,1-2H3