Geometry & MOs

Info

ID:	48038
PubChem CID:	10536743
Reduced:	OSN3H7C10 (1)
Stoich.:	ABC3D7E10 (1)
Weight, g/mol:	217.030983
ΔH_f, kcal/mol:	97.02
Dipole, Da:	5.46
IP(EA), eV:	-9.22(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NSC(=[N+]2[O-])C#N

DOS

IR

Vibrations