Geometry & MOs

Info

ID:	420626
PubChem CID:	135114459
Reduced:	NSF3O4C16H20 (1)
Stoich.:	ABC3D4E16F20 (1)
Weight, g/mol:	281.119798
ΔH_f, kcal/mol:	-321.16
Dipole, Da:	3.28
IP(EA), eV:	-9.68(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethylsulfanyl-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1C[C@H]([C@]2(C1)CCCN(C2)S(=O)(=O)C3=CC=CC(=C3)OC(F)(F)F)O

DOS

IR

Vibrations