Geometry & MOs

Info

ID:	373438
PubChem CID:	131315308
Reduced:	NSCl2O2F3H4C9 (1)
Stoich.:	ABC2D2E3F4G9 (1)
Weight, g/mol:	298.91711
ΔH_f, kcal/mol:	-187.21
Dipole, Da:	5.34
IP(EA), eV:	-11.2(-2.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-(bromomethyl)-6-chloro-1-benzothiophen-3-yl]acetonitrile

Drug info:

PubChemData

Smile

C1=C(C(=CC(=C1S(=O)(=O)Cl)C#N)C(F)(F)F)CCl

DOS

IR

Vibrations