Geometry & MOs

Info

ID:	284845
PubChem CID:	104076741
Reduced:	ClFNO2H11C15 (1)
Stoich.:	ABCD2E11F15 (1)
Weight, g/mol:	297.118735
ΔH_f, kcal/mol:	-61.5
Dipole, Da:	2.22
IP(EA), eV:	-9.6(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1S)-1-hydroxyethyl]-3-(4-propan-2-ylphenyl)sulfanylbenzonitrile

Drug info:

PubChemData

Smile

C[C@H](C1=C(C=C(C=C1)C#N)OC2=CC(=C(C=C2)F)Cl)O

DOS

IR

Vibrations