Geometry & MOs

Info

ID:

381339

PubChem CID:

134972044

Reduced:

NSO3C8H12 (1)

Stoich.:

ABC3D8E12 (1)

Weight, g/mol:

311.170771

ΔHf, kcal/mol:

-97.39

Dipole, Da:

4.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.777342

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S)-2-(dibenzylamino)cyclohexane-1-thiol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(C[NH3+])S(=O)(=O)O

DOS

IR

Vibrations