Geometry & MOs

Info

ID:	320481
PubChem CID:	126661323
Reduced:	NOF3H14C19 (1)
Stoich.:	ABC3D14E19 (1)
Weight, g/mol:	209.05105
ΔH_f, kcal/mol:	-102.7
Dipole, Da:	3.27
IP(EA), eV:	-10.05(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-4-(methylsulfonylmethyl)benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1C2=CC(=C(C(=C2)F)F)F)C#N)/C=C(\C)/C(=O)C

DOS

IR

Vibrations