Geometry & MOs

Info

ID:	399166
PubChem CID:	135038399
Reduced:	INOC13H17 (1)
Stoich.:	ABCD13E17 (1)
Weight, g/mol:	186.017307
ΔH_f, kcal/mol:	-9.93
Dipole, Da:	3.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.057731
Charge, e:	0

Chem-info

IUPAC name:

(Z)-4-(1,3-dithian-2-ylidene)but-2-enal

Drug info:

PubChemData

Smile

CCCCC1=C(C(C2=CC=CC=[N+]21)(C)O)I

DOS

IR

Vibrations