Geometry & MOs

Info

ID:	250820
PubChem CID:	103099303
Reduced:	BrSO2N4C8H13 (1)
Stoich.:	ABC2D4E8F13 (1)
Weight, g/mol:	295.95787
ΔH_f, kcal/mol:	31.23
Dipole, Da:	6.84
IP(EA), eV:	-9.26(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethoxy]ethanethiol

Drug info:

PubChemData

Smile

CC(CCN1C(=NC(=N1)[N+](=O)[O-])Br)CCS

DOS

IR

Vibrations