4-methylbenzenesulfonic acid; (6E)-2-methylsulfanyl-6-(1-nitrosoethylidene)-1H-pyrimidine

Systemtic Name: 4-methylbenzenesulfonic acid; (6E)-2-methylsulfanyl-6-(1-nitrosoethylidene)-1H-pyrimidine Openeye Name: 4-methylbenzenesulfonic acid; (6E)-2-methylsulfanyl-6-(1-nitrosoethylidene)-1H-pyrimidine CAS Name: 4-methylbenzenesulfonic acid; (6E)-2-(methylthio)-6-(1-nitrosoethylidene)-1H-pyrimidine IUPAC Name: 4-methylbenzenesulfonic acid; (6E)-2-methylsulfanyl-6-(1-nitrosoethylidene)-1H-pyrimidine Traditional Name: (6E)-2-(methylthio)-6-(1-nitrosoethylidene)-1H-pyrimidine; tosylic acid Formula: C14H17N3O4S2 MolecularWeight: 355.43248

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(=C1C=CN=C(N1)SC)N=O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C/C(=C\1/C=CN=C(N1)SC)/N=O

InChI

InChI=1S/C7H9N3OS.C7H8O3S/c1-5(10-11)6-3-4-8-7(9-6)12-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4H,1-2H3,(H,8,9);2-5H,1H3,(H,8,9,10)/b6-5+;