Geometry & MOs

Info

ID:	387760
PubChem CID:	134986761
Reduced:	N2O2C12H15 (1)
Stoich.:	A2B2C12D15 (1)
Weight, g/mol:	222.084514
ΔH_f, kcal/mol:	-17.75
Dipole, Da:	3.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772411
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-4-ethylsulfanyloctan-3-one

Drug info:

PubChemData

Smile

CCCC(/C(=C(/C1=CC=CC=C1)\O)/[N+]#N)O

DOS

IR

Vibrations