Geometry & MOs

Info

ID:	161064
PubChem CID:	57390661
Reduced:	S2N3O3C16H21 (1)
Stoich.:	A2B3C3D16E21 (1)
Weight, g/mol:	314.120132
ΔH_f, kcal/mol:	-94.55
Dipole, Da:	7.3
IP(EA), eV:	-9.26(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-tert-butylphenyl)methylsulfanyl]-3,7-dihydropurin-6-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)CSC2=NC(=O)C=C(N2)NS(=O)(=O)C

DOS

IR

Vibrations