Geometry & MOs

Info

ID:	242022
PubChem CID:	96025130
Reduced:	SN3C16H19 (1)
Stoich.:	AB3C16D19 (1)
Weight, g/mol:	285.129969
ΔH_f, kcal/mol:	49.92
Dipole, Da:	3.71
IP(EA), eV:	-8.81(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R)-6,7-dimethyl-1-(pyrimidin-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline

Drug info:

PubChemData

Smile

CC1=C(C2=C(CCN[C@H]2CSC3=NC=CC=N3)C=C1)C

DOS

IR

Vibrations