Geometry & MOs

Info

ID:	241262
PubChem CID:	96022266
Reduced:	SF2N3H13C14 (1)
Stoich.:	AB2C3D13E14 (1)
Weight, g/mol:	277.073677
ΔH_f, kcal/mol:	-33.96
Dipole, Da:	3.31
IP(EA), eV:	-8.25(-0.59)
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]benzenethiol

Drug info:

PubChemData

Smile

C1CN[C@@H](C2=C1C=C(C=C2F)F)CSC3=NC=CC=N3

DOS

IR

Vibrations