S-[2-[2-(2-cyanoethoxy)ethylamino]ethyl] benzenecarbothioate; 4-methylbenzenesulfonic acid

Systemtic Name: S-[2-[2-(2-cyanoethoxy)ethylamino]ethyl] benzenecarbothioate; 4-methylbenzenesulfonic acid Openeye Name: S-[2-[2-(2-cyanoethoxy)ethylamino]ethyl] benzenecarbothioate; 4-methylbenzenesulfonic acid CAS Name: benzenecarbothioic acid S-[2-[2-(2-cyanoethoxy)ethylamino]ethyl] ester; 4-methylbenzenesulfonic acid IUPAC Name: S-[2-[2-(2-cyanoethoxy)ethylamino]ethyl] benzenecarbothioate; 4-methylbenzenesulfonic acid Traditional Name: thiobenzoic acid S-[2-[2-(2-cyanoethoxy)ethylamino]ethyl] ester; tosylic acid Formula: C21H26N2O5S2 MolecularWeight: 450.57154

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)C(=O)SCCNCCOCCC#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)C(=O)SCCNCCOCCC#N

InChI

InChI=1S/C14H18N2O2S.C7H8O3S/c15-7-4-10-18-11-8-16-9-12-19-14(17)13-5-2-1-3-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5-6,16H,4,8-12H2;2-5H,1H3,(H,8,9,10)