Geometry & MOs

Info

ID:	216327
PubChem CID:	85086054
Reduced:	NOSC5H5 (2)
Stoich.:	ABCD5E5 (2)
Weight, g/mol:	253.990135
ΔH_f, kcal/mol:	2.48
Dipole, Da:	5.01
IP(EA), eV:	-9.26(-2.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-3-[4-(1-chloro-3-oxoprop-1-enyl)phenyl]prop-2-enal

Drug info:

PubChemData

Smile

CC1=NC(=S)C(C(=C1C(=O)OC)SC)C#N

DOS

IR

Vibrations