Geometry & MOs

Info

ID:	374229
PubChem CID:	131325632
Reduced:	INSO2H6C11 (1)
Stoich.:	ABCD2E6F11 (1)
Weight, g/mol:	298.91711
ΔH_f, kcal/mol:	3.14
Dipole, Da:	2.86
IP(EA), eV:	-9.4(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-bromo-6-(chloromethyl)-1-benzothiophen-4-yl]acetonitrile

Drug info:

PubChemData

Smile

C1=C(C=C2C(=C1C#N)C(=CS2)I)CC(=O)O

DOS

IR

Vibrations