1,3-bis(butylsulfanyl)propan-2-yl 2-[6-(4-bromophenyl)-3-cyano-4-phenyl-pyridin-2-yl]sulfanylethanoate

Systemtic Name: 1,3-bis(butylsulfanyl)propan-2-yl 2-[6-(4-bromophenyl)-3-cyano-4-phenyl-pyridin-2-yl]sulfanylethanoate Openeye Name: [2-butylsulfanyl-1-(butylsulfanylmethyl)ethyl] 2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridyl]sulfanyl]acetate CAS Name: 2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]thio]acetic acid 1,3-bis(butylthio)propan-2-yl ester IUPAC Name: 1,3-bis(butylsulfanyl)propan-2-yl 2-[6-(4-bromophenyl)-3-cyano-4-phenylpyridin-2-yl]sulfanylacetate Traditional Name: 2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridyl]thio]acetic acid [2-(butylthio)-1-[(butylthio)methyl]ethyl] ester Formula: C31H35BrN2O2S3 MolecularWeight: 643.7208

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSCC(CSCCCC)OC(=O)CSC1=C(C(=CC(=N1)C2=CC=C(C=C2)Br)C3=CC=CC=C3)C#N

Isomeric SMILES

CCCCSCC(CSCCCC)OC(=O)CSC1=C(C(=CC(=N1)C2=CC=C(C=C2)Br)C3=CC=CC=C3)C#N

InChI

InChI=1S/C31H35BrN2O2S3/c1-3-5-16-37-20-26(21-38-17-6-4-2)36-30(35)22-39-31-28(19-33)27(23-10-8-7-9-11-23)18-29(34-31)24-12-14-25(32)15-13-24/h7-15,18,26H,3-6,16-17,20-22H2,1-2H3