Geometry & MOs

Info

ID:	321166
PubChem CID:	126665079
Reduced:	SN3C6H12 (1)
Stoich.:	AB3C6D12 (1)
Weight, g/mol:	203.158195
ΔH_f, kcal/mol:	38.67
Dipole, Da:	2.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765363
Charge, e:	1

Chem-info

IUPAC name:

2-[1-(4-aminobutyl)pyrrolidin-1-ium-1-yl]ethanethiol

Drug info:

PubChemData

Smile

C1=C[N+](=CN1CCS)CN

DOS

IR

Vibrations