Geometry & MOs

Info

ID:	10507
PubChem CID:	103345
Reduced:	NS2O3C12H15 (1)
Stoich.:	AB2C3D12E15 (1)
Weight, g/mol:	285.049336
ΔH_f, kcal/mol:	-77.27
Dipole, Da:	16.25
IP(EA), eV:	-9.33(-2.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)SC(=[N+]2CCCS(=O)(=O)[O-])C

DOS

IR

Vibrations