Geometry & MOs

Info

ID:	388168
PubChem CID:	134988413
Reduced:	IO3C5H9 (1)
Stoich.:	AB3C5D9 (1)
Weight, g/mol:	254.091141
ΔH_f, kcal/mol:	-131.55
Dipole, Da:	6.45
IP(EA), eV:	-10.2(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2S,4R)-4-tert-butyl-2-thiocyanatocyclohexyl] thiocyanate

Drug info:

PubChemData

Smile

CC[C@H]([C@H](C(=O)O)I)O

DOS

IR

Vibrations