Geometry & MOs

Info

ID:	54618
PubChem CID:	17388995
Reduced:	SO3N5C18H25 (1)
Stoich.:	AB3C5D18E25 (1)
Weight, g/mol:	370.117356
ΔH_f, kcal/mol:	-70.19
Dipole, Da:	6.54
IP(EA), eV:	-8.66(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

Drug info:

PubChemData

Smile

CC(=O)N1CCC2(CC1)C(C(=O)NC(=C2C#N)S)C#N.CN1CCOCC1

DOS

IR

Vibrations