Geometry & MOs

Info

ID:	1773
PubChem CID:	5027
Reduced:	ClSN3C16H20 (1)
Stoich.:	ABC3D16E20 (1)
Weight, g/mol:	321.106647
ΔH_f, kcal/mol:	37.16
Dipole, Da:	3.64
IP(EA), eV:	-8.77(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-thiol

Drug info:

PubChemData

Smile

CC1CN2C3=C(CN1CC=C(C)C)C=C(C=C3N=C2S)Cl

DOS

IR

Vibrations