Geometry & MOs

Info

ID:	151054
PubChem CID:	53790751
Reduced:	IO3N6C9H11 (1)
Stoich.:	AB3C6D9E11 (1)
Weight, g/mol:	352.062543
ΔH_f, kcal/mol:	-21.37
Dipole, Da:	5.64
IP(EA), eV:	-9.67(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-3-(4-phenylsulfanylphenyl)sulfonylbutane-1-thiol

Drug info:

PubChemData

Smile

C1[C@@H]([C@](O[C@H]1N2C=CC(=NC2=O)N)(CI)[N-][N+]#N)O

DOS

IR

Vibrations