4-methylbenzenesulfonic acid; S-[2-[(2-methyl-2-sulfanyl-propyl)amino]ethyl] benzenecarbothioate

Systemtic Name: 4-methylbenzenesulfonic acid; S-[2-[(2-methyl-2-sulfanyl-propyl)amino]ethyl] benzenecarbothioate Openeye Name: 4-methylbenzenesulfonic acid; S-[2-[(2-methyl-2-sulfanyl-propyl)amino]ethyl] benzenecarbothioate CAS Name: benzenecarbothioic acid S-[2-[(2-mercapto-2-methylpropyl)amino]ethyl] ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; S-[2-[(2-methyl-2-sulfanylpropyl)amino]ethyl] benzenecarbothioate Traditional Name: thiobenzoic acid S-[2-[(2-mercapto-2-methyl-propyl)amino]ethyl] ester; tosylic acid Formula: C20H27NO4S3 MolecularWeight: 441.62768

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(CNCCSC(=O)C1=CC=CC=C1)S

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(CNCCSC(=O)C1=CC=CC=C1)S

InChI

InChI=1S/C13H19NOS2.C7H8O3S/c1-13(2,16)10-14-8-9-17-12(15)11-6-4-3-5-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,14,16H,8-10H2,1-2H3;2-5H,1H3,(H,8,9,10)