Geometry & MOs

Info

ID:	186719
PubChem CID:	77472385
Reduced:	SO5C36H52 (1)
Stoich.:	AB5C36D52 (1)
Weight, g/mol:	598.332811
ΔH_f, kcal/mol:	-204.33
Dipole, Da:	3.17
IP(EA), eV:	-8.51(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(1-benzothiophen-2-ylmethyl)-2-[3,4-dibutoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]ethanol

Drug info:

PubChemData

Smile

CCCCOCC1C(C(C(C(O1)C2=CC=CC(=C2)C3=CSC4=CC=CC=C43)OCCCC)OCCCC)OCCCC

DOS

IR

Vibrations