Geometry & MOs

Info

ID:	51622
PubChem CID:	12014323
Reduced:	SO2H22C25 (1)
Stoich.:	AB2C22D25 (1)
Weight, g/mol:	354.165351
ΔH_f, kcal/mol:	12.75
Dipole, Da:	3.82
IP(EA), eV:	-8.74(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,4R,8S,10S,11R)-spiro[6-thiatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,2'-adamantane]-3,9-dione

Drug info:

PubChemData

Smile

C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)[C@H]4CSC([C@H]4C3=O)(C5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations