Geometry & MOs

Info

ID:

41558

PubChem CID:

8146287

Reduced:

O2S2N4C17H25 (1)

Stoich.:

A2B2C4D17E25 (1)

Weight, g/mol:

333.151098

ΔHf, kcal/mol:

-11.48

Dipole, Da:

6.33

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.811394

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (3R)-1-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)C[NH+]2CCC[C@H](C2)C(=O)OCC)C3=CC=CS3

DOS

IR

Vibrations