Geometry & MOs

Info

ID:	216819
PubChem CID:	85086827
Reduced:	SN3O4C13H14 (1)
Stoich.:	AB3C4D13E14 (1)
Weight, g/mol:	307.062677
ΔH_f, kcal/mol:	-92.92
Dipole, Da:	5.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829420
Charge, e:	0

Chem-info

IUPAC name:

2,2-dimethyl-5-(3-phenylthiatriazolidin-5-ylidene)-1,3-dioxane-4,6-dione

Drug info:

PubChemData

Smile

CC1(OC(=O)C(=C2N[NH+](NS2)C3=CC=CC=C3)C(=O)O1)C

DOS

IR

Vibrations