Geometry & MOs

Info

ID:	380710
PubChem CID:	134971237
Reduced:	FeIC16H20 (1)
Stoich.:	ABC16D20 (1)
Weight, g/mol:	370.02859
ΔH_f, kcal/mol:	221.74
Dipole, Da:	1.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.087031
Charge, e:	0

Chem-info

IUPAC name:

2-hexyl-2-[(E)-4-iodobut-3-enyl]-1,3-dithiolane

Drug info:

PubChemData

Smile

[CH3-].[CH3-].C[C@H](C[CH-]C1=C(C=C[CH-]1)I)C2=C[CH-]C=C2.[Fe+5]

DOS

IR

Vibrations