1-[3-chloranyl-2,4-bis(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methyl-butan-1-one

Systemtic Name: 1-[3-chloranyl-2,4-bis(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methyl-butan-1-one Openeye Name: 1-[3-chloro-2,4-bis[4-(4-pyridylsulfanyl)butoxy]phenyl]-3-methyl-butan-1-one CAS Name: 1-[3-chloro-2,4-bis[4-(pyridin-4-ylthio)butoxy]phenyl]-3-methyl-1-butanone IUPAC Name: 1-[3-chloro-2,4-bis(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one Traditional Name: 1-[3-chloro-2,4-bis[4-(4-pyridylthio)butoxy]phenyl]-3-methyl-butan-1-one Formula: C29H35ClN2O3S2 MolecularWeight: 559.1828

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)C1=C(C(=C(C=C1)OCCCCSC2=CC=NC=C2)Cl)OCCCCSC3=CC=NC=C3

Isomeric SMILES

CC(C)CC(=O)C1=C(C(=C(C=C1)OCCCCSC2=CC=NC=C2)Cl)OCCCCSC3=CC=NC=C3

InChI

InChI=1S/C29H35ClN2O3S2/c1-22(2)21-26(33)25-7-8-27(34-17-3-5-19-36-23-9-13-31-14-10-23)28(30)29(25)35-18-4-6-20-37-24-11-15-32-16-12-24/h7-16,22H,3-6,17-21H2,1-2H3