Geometry & MOs

Info

ID:	313281
PubChem CID:	126613435
Reduced:	SN4O5C31H42 (1)
Stoich.:	AB4C5D31E42 (1)
Weight, g/mol:	185.123821
ΔH_f, kcal/mol:	-141.53
Dipole, Da:	12.49
IP(EA), eV:	-8.07(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methylsulfanyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

Drug info:

PubChemData

Smile

CCN(CC)CCCNC(=O)CC(C1CCN(CC1)C2=CC=C(S2)/C=C(/C#N)\C3=CC(=C(C=C3)OC)OC)C(=O)O

DOS

IR

Vibrations