Geometry & MOs

Info

ID:	121487
PubChem CID:	50770555
Reduced:	OS3N4H16C20 (1)
Stoich.:	AB3C4D16E20 (1)
Weight, g/mol:	466.068881
ΔH_f, kcal/mol:	98.54
Dipole, Da:	5.65
IP(EA), eV:	-8.8(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

12-[(2-chlorophenyl)methylsulfanyl]-8-[(4-ethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CSC2=NN=C3N2C4=C(C(=O)N3CC5=CC=CS5)SC=C4

DOS

IR

Vibrations