Geometry & MOs

Info

ID:	10086
PubChem CID:	96981
Reduced:	OS2N4C13H20 (1)
Stoich.:	AB2C4D13E20 (1)
Weight, g/mol:	312.107854
ΔH_f, kcal/mol:	-18.29
Dipole, Da:	5.96
IP(EA), eV:	-8.75(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-hexylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one

Drug info:

PubChemData

Smile

CCCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C

DOS

IR

Vibrations