Geometry & MOs

Info

ID:	51321
PubChem CID:	12013968
Reduced:	PN2O4C36H41 (1)
Stoich.:	AB2C4D36E41 (1)
Weight, g/mol:	284.126858
ΔH_f, kcal/mol:	-122.74
Dipole, Da:	5.58
IP(EA), eV:	-8.86(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)OP(OC2=C(C=CC=C2C)C)O[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)C5=C6C=C(C=CC6=NC=C5)OC

DOS

IR

Vibrations