Geometry & MOs

Info

ID:	128906
PubChem CID:	51063077
Reduced:	NS2C13H20 (1)
Stoich.:	AB2C13D20 (1)
Weight, g/mol:	409.146013
ΔH_f, kcal/mol:	-5.44
Dipole, Da:	0.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.975919
Charge, e:	0

Chem-info

IUPAC name:

2-(benzenesulfonyl)-2-(3-hexoxyquinoxalin-2-yl)acetonitrile

Drug info:

PubChemData

Smile

CC(C)(C)C1=[S+]C2=C(CCCC2)C(=N1)SC

DOS

IR

Vibrations