Geometry & MOs

Info

ID:	371997
PubChem CID:	131284970
Reduced:	NSO3C10H13 (1)
Stoich.:	ABC3D10E13 (1)
Weight, g/mol:	296.94591
ΔH_f, kcal/mol:	-102.57
Dipole, Da:	4.72
IP(EA), eV:	-9.49(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propanenitrile

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=CC=CC2=C1[C@H](COC2)N

DOS

IR

Vibrations