4-methylbenzenesulfonic acid; 2-(phenylsulfonyl)ethyl carbamimidothioate

Systemtic Name: 4-methylbenzenesulfonic acid; 2-(phenylsulfonyl)ethyl carbamimidothioate Openeye Name: 2-[2-(benzenesulfonyl)ethyl]isothiourea; 4-methylbenzenesulfonic acid CAS Name: carbamimidothioic acid 2-(benzenesulfonyl)ethyl ester; 4-methylbenzenesulfonic acid IUPAC Name: 2-(benzenesulfonyl)ethyl carbamimidothioate; 4-methylbenzenesulfonic acid Traditional Name: 2-(2-besylethyl)isothiourea; tosylic acid Formula: C16H20N2O5S3 MolecularWeight: 416.5354

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)S(=O)(=O)CCSC(=N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)S(=O)(=O)CCSC(=N)N

InChI

InChI=1S/C9H12N2O2S2.C7H8O3S/c10-9(11)14-6-7-15(12,13)8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7H2,(H3,10,11);2-5H,1H3,(H,8,9,10)