Geometry & MOs

Info

ID:	231367
PubChem CID:	87573560
Reduced:	SCl2N4F5O5H31C32 (1)
Stoich.:	AB2C4D5E5F31G32 (1)
Weight, g/mol:	244.974256
ΔH_f, kcal/mol:	-378.51
Dipole, Da:	3.92
IP(EA), eV:	-9.54(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3,6-trinitrobenzenethiol

Drug info:

PubChemData

Smile

CC(C)(C)C[C@@H]1[C@@]([C@@H]([C@H](N1)C(=O)N[C@@H](CC2=CSC=N2)C(=O)OC)C3=C(C(=CC=C3)Cl)F)(C#N)C4=C(C=C(C=C4)Cl)F.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations