Geometry & MOs

Info

ID:	236074
PubChem CID:	92711454
Reduced:	NOSC24H27 (1)
Stoich.:	ABCD24E27 (1)
Weight, g/mol:	444.187149
ΔH_f, kcal/mol:	14.04
Dipole, Da:	2.97
IP(EA), eV:	-8.63(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(1R)-1-(3,4-dimethoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CCC1=C(SC2=C1CCN([C@H]2C3=CC=CC=C3)CCOC4=CC=CC=C4)C

DOS

IR

Vibrations