Geometry & MOs

Info

ID:	121486
PubChem CID:	50770554
Reduced:	ClFOS3N4H12C19 (1)
Stoich.:	ABCD3E4F12G19 (1)
Weight, g/mol:	424.048625
ΔH_f, kcal/mol:	58.21
Dipole, Da:	5.79
IP(EA), eV:	-8.76(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

12-[(3-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Cl)CSC2=NN=C3N2C4=C(C(=O)N3CC5=CC=CS5)SC=C4)F

DOS

IR

Vibrations