Geometry & MOs

Info

ID:	195153
PubChem CID:	78644760
Reduced:	ON2S3H18C19 (1)
Stoich.:	AB2C3D18E19 (1)
Weight, g/mol:	408.05779
ΔH_f, kcal/mol:	65.91
Dipole, Da:	4.96
IP(EA), eV:	-8.54(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

10-[1-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one

Drug info:

PubChemData

Smile

CSC1=CC=C(C=C1)C=C(C2=NC(=O)C3C4=C(CCC4)SC3=N2)SC

DOS

IR

Vibrations