Geometry & MOs

Info

ID:	45936
PubChem CID:	10519399
Reduced:	SN3O3H13C15 (1)
Stoich.:	AB3C3D13E15 (1)
Weight, g/mol:	315.023515
ΔH_f, kcal/mol:	-19.11
Dipole, Da:	6.85
IP(EA), eV:	-9.23(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,4R,5R,7R,8R)-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octane-4,8-diol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)O

DOS

IR

Vibrations