Geometry & MOs

Info

ID:	432011
PubChem CID:	135172143
Reduced:	Cl2O4N8H28C29 (1)
Stoich.:	A2B4C8D28E29 (1)
Weight, g/mol:	185.05105
ΔH_f, kcal/mol:	-7.37
Dipole, Da:	6.13
IP(EA), eV:	-8.5(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-(3-cyano-2-oxopentyl) ethanethioate

Drug info:

PubChemData

Smile

C1C(OC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)COC4=CC=C(C=C4)NCCNC5=CC=C(C=C5)N6C=NNC6=O

DOS

IR

Vibrations