3-[1-(4-methylsulfonylphenyl)-5-phenyl-pyrazol-3-yl]prop-2-ynyl N-methyl-N-oxidanyl-carbamodithioate

Systemtic Name: 3-[1-(4-methylsulfonylphenyl)-5-phenyl-pyrazol-3-yl]prop-2-ynyl N-methyl-N-oxidanyl-carbamodithioate Openeye Name: 3-[1-(4-methylsulfonylphenyl)-5-phenyl-pyrazol-3-yl]prop-2-ynyl N-hydroxy-N-methyl-carbamodithioate CAS Name: N-hydroxy-N-methylcarbamodithioic acid 3-[1-(4-methylsulfonylphenyl)-5-phenyl-3-pyrazolyl]prop-2-ynyl ester IUPAC Name: 3-[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate Traditional Name: N-hydroxy-N-methyl-carbamodithioic acid 3-[1-(4-mesylphenyl)-5-phenyl-pyrazol-3-yl]prop-2-ynyl ester Formula: C21H19N3O3S3 MolecularWeight: 457.58886

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Descriptors Computed from Structure

Canonical SMILES:

CN(C(=S)SCC#CC1=NN(C(=C1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)C)O

Isomeric SMILES

CN(C(=S)SCC#CC1=NN(C(=C1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)C)O

InChI

InChI=1S/C21H19N3O3S3/c1-23(25)21(28)29-14-6-9-17-15-20(16-7-4-3-5-8-16)24(22-17)18-10-12-19(13-11-18)30(2,26)27/h3-5,7-8,10-13,15,25H,14H2,1-2H3