Geometry & MOs

Info

ID:	228949
PubChem CID:	87566331
Reduced:	ClN2O2C9H9 (1)
Stoich.:	AB2C2D9E9 (1)
Weight, g/mol:	476.084062
ΔH_f, kcal/mol:	-42.26
Dipole, Da:	2.42
IP(EA), eV:	-9.55(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3E)-3-(pyridin-4-ylmethylidene)piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC1=CC=CC=C1Cl.C(=N)=O.C(=N)=O

DOS

IR

Vibrations