[4-[(8-chloranyl-4-ethylsulfanyl-5-methyl-3,4-dihydro-2H-thiochromen-6-yl)carbonyl]-2-ethyl-pyrazol-3-yl] propane-1-sulfonate

Systemtic Name: [4-[(8-chloranyl-4-ethylsulfanyl-5-methyl-3,4-dihydro-2H-thiochromen-6-yl)carbonyl]-2-ethyl-pyrazol-3-yl] propane-1-sulfonate Openeye Name: [4-(8-chloro-4-ethylsulfanyl-5-methyl-thiochromane-6-carbonyl)-2-ethyl-pyrazol-3-yl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [4-(8-chloro-4-ethylsulfanyl-5-methyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethylpyrazol-3-yl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [4-[8-chloro-4-(ethylthio)-5-methyl-thiochroman-6-carbonyl]-2-ethyl-pyrazol-3-yl] ester Formula: C21H27ClN2O4S3 MolecularWeight: 503.09808

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)OC1=C(C=NN1CC)C(=O)C2=CC(=C3C(=C2C)C(CCS3)SCC)Cl

Isomeric SMILES

CCCS(=O)(=O)OC1=C(C=NN1CC)C(=O)C2=CC(=C3C(=C2C)C(CCS3)SCC)Cl

InChI

InChI=1S/C21H27ClN2O4S3/c1-5-10-31(26,27)28-21-15(12-23-24(21)6-2)19(25)14-11-16(22)20-18(13(14)4)17(29-7-3)8-9-30-20/h11-12,17H,5-10H2,1-4H3