Geometry & MOs

Info

ID:	204916
PubChem CID:	80031140
Reduced:	BrSO2N3C11H16 (1)
Stoich.:	ABC2D3E11F16 (1)
Weight, g/mol:	229.088498
ΔH_f, kcal/mol:	25.64
Dipole, Da:	8.78
IP(EA), eV:	-9.44(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,2-dimethyl-3-(4-methyl-3-nitropyrazol-1-yl)propane-1-thiol

Drug info:

PubChemData

Smile

C1CCC(CC1)(CN2C=C(C(=N2)[N+](=O)[O-])Br)CS

DOS

IR

Vibrations