Geometry & MOs

Info

ID:	374231
PubChem CID:	131325667
Reduced:	N2O2S2C9H10 (1)
Stoich.:	A2B2C2D9E10 (1)
Weight, g/mol:	242.072513
ΔH_f, kcal/mol:	-31.3
Dipole, Da:	5.9
IP(EA), eV:	-9.45(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-2-(1-oxothian-3-yl)pyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

C1CS(=O)(=O)CC2=C1SC(=C2)C(C#N)N

DOS

IR

Vibrations