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

Systemtic Name: [4-(2-octylsulfanyl-4H-pyrimidin-3-yl)phenyl] 4-pentylbenzoate Openeye Name: [4-(2-octylsulfanyl-4H-pyrimidin-3-yl)phenyl] 4-pentylbenzoate CAS Name: 4-pentylbenzoic acid [4-[2-(octylthio)-4H-pyrimidin-3-yl]phenyl] ester IUPAC Name: [4-(2-octylsulfanyl-4H-pyrimidin-3-yl)phenyl] 4-pentylbenzoate Traditional Name: 4-amylbenzoic acid [4-[2-(octylthio)-4H-pyrimidin-3-yl]phenyl] ester Formula: C30H40N2O2S MolecularWeight: 492.7158

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)CCCCC

Isomeric SMILES

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

InChI

InChI=1S/C30H40N2O2S/c1-3-5-7-8-9-11-24-35-30-31-22-12-23-32(30)27-18-20-28(21-19-27)34-29(33)26-16-14-25(15-17-26)13-10-6-4-2/h12,14-22H,3-11,13,23-24H2,1-2H3