Geometry & MOs

Info

ID:	373838
PubChem CID:	131320542
Reduced:	BrNSO2H6C11 (1)
Stoich.:	ABCD2E6F11 (1)
Weight, g/mol:	294.93026
ΔH_f, kcal/mol:	-5.97
Dipole, Da:	4.38
IP(EA), eV:	-9.41(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-bromo-4-cyano-1-benzothiophene-6-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=CC2=C(C=C1)C(=C(S2)C#N)Br

DOS

IR

Vibrations