Geometry & MOs

Info

ID:	38171
PubChem CID:	8027671
Reduced:	BrSN2O4H11C14 (1)
Stoich.:	ABC2D4E11F14 (1)
Weight, g/mol:	310.008199
ΔH_f, kcal/mol:	-63.02
Dipole, Da:	1.78
IP(EA), eV:	-9.11(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,5R)-2-(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

Drug info:

PubChemData

Smile

C1[C@@H]([C@@H]2CO[C@@H](C1=O)O2)N3C(=S)OC(=N3)C4=CC=CC=C4Br

DOS

IR

Vibrations