Geometry & MOs

Info

ID:

17361

PubChem CID:

494121

Reduced:

NSC11H16 (1)

Stoich.:

ABC11D16 (1)

Weight, g/mol:

194.100346

ΔHf, kcal/mol:

14.38

Dipole, Da:

3.0

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754178

Charge, e:

 1

Chem-info

IUPAC name:

4-methyl-4-thioniatricyclo[5.2.1.02,6]decane-8-carbonitrile

Drug info:

PubChemData

Smile

C[S+]1CC2C3CC(C(C3)C2C1)C#N

DOS

IR

Vibrations