3-[[4-[(4-butan-2-ylphenyl)methylsulfanyl]-6-butylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid

Systemtic Name: 3-[[4-[(4-butan-2-ylphenyl)methylsulfanyl]-6-butylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid Openeye Name: 3-[[4-butylsulfanyl-6-[(4-sec-butylphenyl)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid CAS Name: 3-[[4-[(4-butan-2-ylphenyl)methylthio]-6-(butylthio)-1,3,5-triazin-2-yl]thio]-1-propanesulfonic acid IUPAC Name: 3-[[4-[(4-butan-2-ylphenyl)methylsulfanyl]-6-butylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid Traditional Name: 3-[[4-(butylthio)-6-[(4-sec-butylbenzyl)thio]-s-triazin-2-yl]thio]propane-1-sulfonic acid Formula: C21H31N3O3S4 MolecularWeight: 501.74914

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC(=NC(=N1)SCC2=CC=C(C=C2)C(C)CC)SCCCS(=O)(=O)O

Isomeric SMILES

CCCCSC1=NC(=NC(=N1)SCC2=CC=C(C=C2)C(C)CC)SCCCS(=O)(=O)O

InChI

InChI=1S/C21H31N3O3S4/c1-4-6-12-28-19-22-20(29-13-7-14-31(25,26)27)24-21(23-19)30-15-17-8-10-18(11-9-17)16(3)5-2/h8-11,16H,4-7,12-15H2,1-3H3,(H,25,26,27)