Geometry & MOs

Info

ID:	248278
PubChem CID:	103080188
Reduced:	ClSO2N3C6H8 (1)
Stoich.:	ABC2D3E6F8 (1)
Weight, g/mol:	249.033875
ΔH_f, kcal/mol:	20.27
Dipole, Da:	6.45
IP(EA), eV:	-9.08(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-chlorobutan-2-ylsulfanyl)-1-methyl-4-nitropyrazole

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)SCCCl)[N+](=O)[O-]

DOS

IR

Vibrations