S-[[3-(4-bromophenyl)-5,7-bis(ethanoylsulfanylmethyl)-1-adamantyl]methyl] ethanethioate

Systemtic Name: S-[[3-(4-bromophenyl)-5,7-bis(ethanoylsulfanylmethyl)-1-adamantyl]methyl] ethanethioate Openeye Name: S-[[3,5-bis(acetylsulfanylmethyl)-7-(4-bromophenyl)-1-adamantyl]methyl] ethanethioate CAS Name: ethanethioic acid S-[[3,5-bis[(acetylthio)methyl]-7-(4-bromophenyl)-1-adamantyl]methyl] ester IUPAC Name: S-[[3,5-bis(acetylsulfanylmethyl)-7-(4-bromophenyl)-1-adamantyl]methyl] ethanethioate Traditional Name: ethanethioic acid S-[[3,5-bis[(acetylthio)methyl]-7-(4-bromophenyl)-1-adamantyl]methyl] ester Formula: C25H31BrO3S3 MolecularWeight: 555.61084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC12CC3(CC(C1)(CC(C2)(C3)C4=CC=C(C=C4)Br)CSC(=O)C)CSC(=O)C

Isomeric SMILES

CC(=O)SCC12CC3(CC(C1)(CC(C2)(C3)C4=CC=C(C=C4)Br)CSC(=O)C)CSC(=O)C

InChI

InChI=1S/C25H31BrO3S3/c1-17(27)30-14-22-8-23(15-31-18(2)28)10-24(9-22,16-32-19(3)29)13-25(11-22,12-23)20-4-6-21(26)7-5-20/h4-7H,8-16H2,1-3H3