Geometry & MOs

Info

ID:	162737
PubChem CID:	57560470
Reduced:	SO2C27H29 (1)
Stoich.:	AB2C27D29 (1)
Weight, g/mol:	417.152441
ΔH_f, kcal/mol:	-47.33
Dipole, Da:	2.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.815100
Charge, e:	1

Chem-info

IUPAC name:

(4-dibenzothiophen-5-ium-5-yl-3-methylphenyl) (1-methylcyclopentyl) carbonate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1OCOC2CCCCC2)C)[S+]3C4=CC=CC=C4C5=CC=CC=C53

DOS

IR

Vibrations