Geometry & MOs

Info

ID:	53658
PubChem CID:	14717694
Reduced:	FeO6C12H27 (1)
Stoich.:	AB6C12D27 (1)
Weight, g/mol:	178.102751
ΔH_f, kcal/mol:	-275.98
Dipole, Da:	4.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.164690
Charge, e:	0

Chem-info

IUPAC name:

4-(4-hydroxybutylsulfanyl)butan-1-ol

Drug info:

PubChemData

Smile

CCOCC[O-].CCOCC[O-].CCOCC[O-].[Fe+3]

DOS

IR

Vibrations