Geometry & MOs

Info

ID:	38238
PubChem CID:	8028375
Reduced:	ClSO3N4H13C14 (1)
Stoich.:	ABC3D4E13F14 (1)
Weight, g/mol:	241.052112
ΔH_f, kcal/mol:	-16.9
Dipole, Da:	4.79
IP(EA), eV:	-9.25(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=S)N(N=N2)[C@H]3CC(=O)[C@@H]4OC[C@@H]3O4)Cl

DOS

IR

Vibrations