Geometry & MOs

Info

ID:	67786
PubChem CID:	46507166
Reduced:	BrNSO4H8C16 (1)
Stoich.:	ABCD4E8F16 (1)
Weight, g/mol:	237.998303
ΔH_f, kcal/mol:	-53.65
Dipole, Da:	7.42
IP(EA), eV:	-10.04(-2.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)S(=O)(=O)C2=CC3=C(C=CC(=C3)Br)OC2=O)C#N

DOS

IR

Vibrations