Geometry & MOs

Info

ID:	321126
PubChem CID:	126664968
Reduced:	SN2C25H55 (1)
Stoich.:	AB2C25D55 (1)
Weight, g/mol:	168.084696
ΔH_f, kcal/mol:	-64.79
Dipole, Da:	3.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750917
Charge, e:	1

Chem-info

IUPAC name:

3-(4-methylpyridin-1-ium-1-yl)propane-1-thiol

Drug info:

PubChemData

Smile

CCCCCC[N+](CCCC)(CCCCCCCCS)CCCC(CC)NC

DOS

IR

Vibrations