Geometry & MOs

Info

ID:	200511
PubChem CID:	79402603
Reduced:	SO2N3H11C13 (1)
Stoich.:	AB2C3D11E13 (1)
Weight, g/mol:	285.083493
ΔH_f, kcal/mol:	-3.51
Dipole, Da:	4.28
IP(EA), eV:	-9.4(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one

Drug info:

PubChemData

Smile

CC1=NSC(=C1C(=O)O)NC2=CC=C(C=C2)CC#N

DOS

IR

Vibrations