Geometry & MOs

Info

ID:	197588
PubChem CID:	78980329
Reduced:	NSO2C6H6 (2)
Stoich.:	ABC2D6E6 (2)
Weight, g/mol:	268.051778
ΔH_f, kcal/mol:	-100.56
Dipole, Da:	4.58
IP(EA), eV:	-9.07(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(6-oxo-1H-pyridine-3-carbonyl)thiomorpholine-3-carboxylic acid

Drug info:

PubChemData

Smile

C1CSCC(N1S(=O)(=O)C2=CC=C(C=C2)C#N)C(=O)O

DOS

IR

Vibrations