Geometry & MOs

Info

ID:	42808
PubChem CID:	8150039
Reduced:	OSN3C20H29 (1)
Stoich.:	ABC3D20E29 (1)
Weight, g/mol:	359.203134
ΔH_f, kcal/mol:	-42.83
Dipole, Da:	2.63
IP(EA), eV:	-8.53(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7R)-2-[(1S)-1-(azocan-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)N4CCCCCCC4

DOS

IR

Vibrations