Geometry & MOs

Info

ID:

232160

PubChem CID:

87575628

Reduced:

S3O28C56H84 (1)

Stoich.:

A3B28C56D84 (1)

Weight, g/mol:

342.091929

ΔHf, kcal/mol:

-1338.33

Dipole, Da:

4.33

IP(EA), eV:

 -8.75(0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(2-sulfanylethyl)-3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea

Drug info:

PubChemData

Smile

CC(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@H](S1)CCCOCC(CO)(COCCC[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](S2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)COCCC[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](S3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations