Geometry & MOs

Info

ID:	437293
PubChem CID:	135221949
Reduced:	NSH15C17 (1)
Stoich.:	ABC15D17 (1)
Weight, g/mol:	353.036663
ΔH_f, kcal/mol:	87.23
Dipole, Da:	3.31
IP(EA), eV:	-9.2(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-dithiophen-2-ylprop-2-enylsulfanylmethyl)benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C=CC(C2=CC=CC=C2)SCC#N

DOS

IR

Vibrations