2-[5-hexadecylsulfanyl-3,6-bis(oxidanylidene)-2-[(1-phenyl-2,3-dihydro-1,2,3,4-tetrazol-5-yl)sulfanyl]cyclohexa-1,4-dien-1-yl]benzenecarbothioic S-acid

Systemtic Name: 2-[5-hexadecylsulfanyl-3,6-bis(oxidanylidene)-2-[(1-phenyl-2,3-dihydro-1,2,3,4-tetrazol-5-yl)sulfanyl]cyclohexa-1,4-dien-1-yl]benzenecarbothioic S-acid Openeye Name: 2-[5-hexadecylsulfanyl-3,6-dioxo-2-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfanyl]cyclohexa-1,4-dien-1-yl]benzenecarbothioic S-acid CAS Name: 2-[5-(hexadecylthio)-3,6-dioxo-2-[(1-phenyl-2,3-dihydrotetrazol-5-yl)thio]-1-cyclohexa-1,4-dienyl]benzenecarbothioic S-acid IUPAC Name: 2-[5-hexadecylsulfanyl-3,6-dioxo-2-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfanyl]cyclohexa-1,4-dien-1-yl]benzenecarbothioic S-acid Traditional Name: 2-[5-(cetylthio)-3,6-diketo-2-[(1-phenyl-2,3-dihydrotetrazol-5-yl)thio]cyclohexa-1,4-dien-1-yl]thiobenzoic acid Formula: C36H46N4O3S3 MolecularWeight: 678.97044

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSC1=CC(=O)C(=C(C1=O)C2=CC=CC=C2C(=O)S)SC3=NNNN3C4=CC=CC=C4

Isomeric SMILES

CCCCCCCCCCCCCCCCSC1=CC(=O)C(=C(C1=O)C2=CC=CC=C2C(=O)S)SC3=NNNN3C4=CC=CC=C4

InChI

InChI=1S/C36H46N4O3S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-45-31-26-30(41)34(32(33(31)42)28-23-18-19-24-29(28)35(43)44)46-36-37-38-39-40(36)27-21-16-15-17-22-27/h15-19,21-24,26,38-39H,2-14,20,25H2,1H3,(H,43,44)