Geometry & MOs

Info

ID:	406922
PubChem CID:	135078939
Reduced:	FeOSC20H23 (1)
Stoich.:	ABCD20E23 (1)
Weight, g/mol:	216.060886
ΔH_f, kcal/mol:	109.71
Dipole, Da:	3.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753903
Charge, e:	0

Chem-info

IUPAC name:

(E)-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-ylidene]methanol

Drug info:

PubChemData

Smile

[CH3-].[CH3-].CC1=CC=C(C=C1)SC\2=CC=C/C2=C\O.[CH-]1C=CC=C1.[Fe+3]

DOS

IR

Vibrations