Geometry & MOs

Info

ID:	8710
PubChem CID:	80483
Reduced:	N2S2O3C14H18 (1)
Stoich.:	A2B2C3D14E18 (1)
Weight, g/mol:	326.075885
ΔH_f, kcal/mol:	-96.16
Dipole, Da:	5.61
IP(EA), eV:	-8.89(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-2-(4,4,6-trimethyl-2-sulfanylpyrimidin-1-yl)benzenesulfonic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2C(=CC(N=C2S)(C)C)C)S(=O)(=O)O

DOS

IR

Vibrations