Geometry & MOs

Info

ID:	435065
PubChem CID:	135179447
Reduced:	ClFO3N6C30H32 (1)
Stoich.:	ABC3D6E30F32 (1)
Weight, g/mol:	181.056135
ΔH_f, kcal/mol:	-71.62
Dipole, Da:	7.57
IP(EA), eV:	-8.48(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-pyridin-2-yl-3-sulfanylbutan-2-one

Drug info:

PubChemData

Smile

CC1=C(N(N=C1C2=CN(C(=O)C=C2)C)C3=CC=CC=C3)NC(=O)N[C@@H]4CN(CC4C5=CC(=C(C=C5)Cl)F)CCOC

DOS

IR

Vibrations