Geometry & MOs

Info

ID:	408224
PubChem CID:	135080986
Reduced:	BrClOC13H14 (1)
Stoich.:	ABCD13E14 (1)
Weight, g/mol:	258.035992
ΔH_f, kcal/mol:	-7.03
Dipole, Da:	2.33
IP(EA), eV:	-9.34(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,4-bis(ethylsulfanyl)-3-(trifluoromethyl)but-3-en-2-one

Drug info:

PubChemData

Smile

CCO/C(=C(/CC=C)\C1=CC=C(C=C1)Br)/Cl

DOS

IR

Vibrations