Geometry & MOs

Info

ID:	401722
PubChem CID:	135052275
Reduced:	ON2H11C12 (1)
Stoich.:	AB2C11D12 (1)
Weight, g/mol:	213.052016
ΔH_f, kcal/mol:	71.52
Dipole, Da:	1.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.119995
Charge, e:	1

Chem-info

IUPAC name:

methyl N-(2,4-dimethylpyridin-1-ium-1-yl)carbamodithioate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C[N+](=C2C#CCO)N

DOS

IR

Vibrations