S-[2-(1H-indol-3-ylmethylamino)ethyl] benzenecarbothioate; 4-methylbenzenesulfonic acid

Systemtic Name: S-[2-(1H-indol-3-ylmethylamino)ethyl] benzenecarbothioate; 4-methylbenzenesulfonic acid Openeye Name: S-[2-(1H-indol-3-ylmethylamino)ethyl] benzenecarbothioate; 4-methylbenzenesulfonic acid CAS Name: benzenecarbothioic acid S-[2-(1H-indol-3-ylmethylamino)ethyl] ester; 4-methylbenzenesulfonic acid IUPAC Name: S-[2-(1H-indol-3-ylmethylamino)ethyl] benzenecarbothioate; 4-methylbenzenesulfonic acid Traditional Name: thiobenzoic acid S-[2-(1H-indol-3-ylmethylamino)ethyl] ester; tosylic acid Formula: C25H26N2O4S2 MolecularWeight: 482.61494

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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)SCCNCC2=CNC3=CC=CC=C32

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)C(=O)SCCNCC2=CNC3=CC=CC=C32

InChI

InChI=1S/C18H18N2OS.C7H8O3S/c21-18(14-6-2-1-3-7-14)22-11-10-19-12-15-13-20-17-9-5-4-8-16(15)17;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,13,19-20H,10-12H2;2-5H,1H3,(H,8,9,10)