Geometry & MOs

Info

ID:	324376
PubChem CID:	126677541
Reduced:	FN2O3C22H25 (1)
Stoich.:	AB2C3D22E25 (1)
Weight, g/mol:	244.0381
ΔH_f, kcal/mol:	-129.67
Dipole, Da:	3.02
IP(EA), eV:	-8.99(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-hydroxypropyl (E)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@H](CCN1)C2=CC(=CC(=C2)F)OC)COC3=CC4=C(CNC4=O)C=C3

DOS

IR

Vibrations