Geometry & MOs

Info

ID:	241263
PubChem CID:	96022275
Reduced:	NSF2H13C15 (1)
Stoich.:	ABC2D13E15 (1)
Weight, g/mol:	229.073677
ΔH_f, kcal/mol:	-48.22
Dipole, Da:	3.11
IP(EA), eV:	-8.89(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN[C@H](C2=C1C=C(C=C2F)F)C3=CC=CC=C3S

DOS

IR

Vibrations