Geometry & MOs

Info

ID:

321148

PubChem CID:

126665038

Reduced:

SN3C15H30 (1)

Stoich.:

AB3C15D30 (1)

Weight, g/mol:

175.126895

ΔHf, kcal/mol:

-0.89

Dipole, Da:

3.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.766795

Charge, e:

 1

Chem-info

IUPAC name:

3-[1-(aminomethyl)pyrrolidin-1-ium-1-yl]propane-1-thiol

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations