Geometry & MOs

Info

ID:	321133
PubChem CID:	126664986
Reduced:	SN2C8H21 (1)
Stoich.:	AB2C8D21 (1)
Weight, g/mol:	197.111245
ΔH_f, kcal/mol:	13.39
Dipole, Da:	4.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753190
Charge, e:	1

Chem-info

IUPAC name:

4-[4-(aminomethyl)pyridin-1-ium-1-yl]butane-1-thiol

Drug info:

PubChemData

Smile

C[N+](C)(CCCCN)CCS

DOS

IR

Vibrations