Geometry & MOs

Info

ID:	168891
PubChem CID:	75038192
Reduced:	OSN4C13H18 (1)
Stoich.:	ABC4D13E18 (1)
Weight, g/mol:	404.053231
ΔH_f, kcal/mol:	20.36
Dipole, Da:	4.52
IP(EA), eV:	-8.63(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(4-chlorophenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,10(15)-trien-8-one

Drug info:

PubChemData

Smile

CCN1C(=C(C2CCCN2C1=S)C#N)N=COCC

DOS

IR

Vibrations