Geometry & MOs

Info

ID:	33776
PubChem CID:	7888061
Reduced:	N2S2O3C20H20 (1)
Stoich.:	A2B2C3D20E20 (1)
Weight, g/mol:	275.05509
ΔH_f, kcal/mol:	-48.61
Dipole, Da:	5.75
IP(EA), eV:	-8.42(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanenitrile

Drug info:

PubChemData

Smile

CC1=NC2=C(C3=C(S2)CCC3)C(=N1)SCC(=O)C4=C(C=C(C=C4)OC)OC

DOS

IR

Vibrations