[4-(2-octylsulfanyl-4H-pyrimidin-3-yl)phenyl] 4-butylbenzoate

Systemtic Name: [4-(2-octylsulfanyl-4H-pyrimidin-3-yl)phenyl] 4-butylbenzoate Openeye Name: [4-(2-octylsulfanyl-4H-pyrimidin-3-yl)phenyl] 4-butylbenzoate CAS Name: 4-butylbenzoic acid [4-[2-(octylthio)-4H-pyrimidin-3-yl]phenyl] ester IUPAC Name: [4-(2-octylsulfanyl-4H-pyrimidin-3-yl)phenyl] 4-butylbenzoate Traditional Name: 4-butylbenzoic acid [4-[2-(octylthio)-4H-pyrimidin-3-yl]phenyl] ester Formula: C29H38N2O2S MolecularWeight: 478.68922

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSC1=NC=CCN1C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)CCCC

Isomeric SMILES

CCCCCCCCSC1=NC=CCN1C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)CCCC

InChI

InChI=1S/C29H38N2O2S/c1-3-5-7-8-9-10-23-34-29-30-21-11-22-31(29)26-17-19-27(20-18-26)33-28(32)25-15-13-24(14-16-25)12-6-4-2/h11,13-21H,3-10,12,22-23H2,1-2H3