Geometry & MOs

Info

ID:	374430
PubChem CID:	131329168
Reduced:	ClNSO2H4C10 (1)
Stoich.:	ABCD2E4F10 (1)
Weight, g/mol:	390.85273
ΔH_f, kcal/mol:	-8.87
Dipole, Da:	3.59
IP(EA), eV:	-9.72(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[6-(bromomethyl)-5-iodo-1-benzothiophen-4-yl]acetonitrile

Drug info:

PubChemData

Smile

C1=C(C=C2C(=C1C#N)C=C(S2)Cl)C(=O)O

DOS

IR

Vibrations