[(2S)-2-oxidanyl-3-thiocyanato-propyl] 4-methylbenzenesulfonate

Systemtic Name: [(2S)-2-oxidanyl-3-thiocyanato-propyl] 4-methylbenzenesulfonate Openeye Name: [(2S)-2-hydroxy-3-thiocyanato-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2S)-2-hydroxy-3-thiocyanatopropyl] ester IUPAC Name: [(2S)-2-hydroxy-3-thiocyanatopropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2S)-2-hydroxy-3-thiocyanato-propyl] ester Formula: C11H13NO4S2 MolecularWeight: 287.35522

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(CSC#N)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H](CSC#N)O

InChI

InChI=1S/C11H13NO4S2/c1-9-2-4-11(5-3-9)18(14,15)16-6-10(13)7-17-8-12/h2-5,10,13H,6-7H2,1H3/t10-/m0/s1