Geometry & MOs

Info

ID:	216790
PubChem CID:	85086774
Reduced:	ClNSH16C17 (1)
Stoich.:	ABCD16E17 (1)
Weight, g/mol:	308.040168
ΔH_f, kcal/mol:	67.52
Dipole, Da:	3.96
IP(EA), eV:	-8.67(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-thiophen-2-yl-4a,5,5a,8a,9,9a-hexahydro-1H-thieno[3,2-g]pteridine-2,4-dione

Drug info:

PubChemData

Smile

CC(=CCSC1=CC=CC=C1)C(=NC2=CC=CC=C2)Cl

DOS

IR

Vibrations