Geometry & MOs

Info

ID:	398277
PubChem CID:	135032636
Reduced:	O3C17H20 (2)
Stoich.:	A3B17C20 (2)
Weight, g/mol:	260.123486
ΔH_f, kcal/mol:	-188.3
Dipole, Da:	4.24
IP(EA), eV:	-9.09(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-heptylthiochromen-4-one

Drug info:

PubChemData

Smile

CC1(OC[C@@H](O1)CC=C2C[C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)C

DOS

IR

Vibrations