Geometry & MOs

Info

ID:	158955
PubChem CID:	57244293
Reduced:	ON3H9C11 (1)
Stoich.:	AB3C9D11 (1)
Weight, g/mol:	178.084993
ΔH_f, kcal/mol:	40.99
Dipole, Da:	7.91
IP(EA), eV:	-9.28(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

octane-1,4-dithiol

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)C(=NN2)CCC#N

DOS

IR

Vibrations