Geometry & MOs

Info

ID:	396783
PubChem CID:	135029214
Reduced:	BrSF2O4C13H13 (1)
Stoich.:	ABC2D4E13F13 (1)
Weight, g/mol:	306.032621
ΔH_f, kcal/mol:	-251.66
Dipole, Da:	1.81
IP(EA), eV:	-9.42(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(trifluoromethyl)phenyl]thiochromen-4-one

Drug info:

PubChemData

Smile

COC(=O)CC1(C(C2=C(O1)C=CC(=C2)Br)(F)F)SCCO

DOS

IR

Vibrations