4-methylbenzenesulfonic acid; 2-[(phenylmethylsulfanyl)amino]ethanenitrile

Systemtic Name: 4-methylbenzenesulfonic acid; 2-[(phenylmethylsulfanyl)amino]ethanenitrile Openeye Name: 2-(benzylsulfanylamino)acetonitrile; 4-methylbenzenesulfonic acid CAS Name: N-(cyanomethyl)-1-phenylmethanesulfenamide; 4-methylbenzenesulfonic acid IUPAC Name: 2-(benzylsulfanylamino)acetonitrile; 4-methylbenzenesulfonic acid Traditional Name: 2-[(benzylthio)amino]acetonitrile; tosylic acid Formula: C16H18N2O3S2 MolecularWeight: 350.45572

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H10N2S.C7H8O3S/c10-6-7-11-12-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,11H,7-8H2;2-5H,1H3,(H,8,9,10)