Geometry & MOs

Info

ID:	373131
PubChem CID:	131310463
Reduced:	ClSN3C10H10 (1)
Stoich.:	ABC3D10E10 (1)
Weight, g/mol:	237.045964
ΔH_f, kcal/mol:	51.14
Dipole, Da:	2.94
IP(EA), eV:	-9.53(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanenitrile

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC(=NC=C2)Cl)CN

DOS

IR

Vibrations