Geometry & MOs

Info

ID:	241266
PubChem CID:	96022289
Reduced:	NF2C13H17 (1)
Stoich.:	AB2C13D17 (1)
Weight, g/mol:	229.073677
ΔH_f, kcal/mol:	-94.59
Dipole, Da:	3.55
IP(EA), eV:	-8.99(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanethiol

Drug info:

PubChemData

Smile

CC(C)(C)[C@H]1C2=C(CCN1)C=C(C=C2F)F

DOS

IR

Vibrations