Geometry & MOs

Info

ID:	179498
PubChem CID:	76490591
Reduced:	O6C25H36 (1)
Stoich.:	A6B25C36 (1)
Weight, g/mol:	226.139137
ΔH_f, kcal/mol:	-292.47
Dipole, Da:	9.94
IP(EA), eV:	-10.16(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-(thian-3-yl)ethylidene]hexan-2-one

Drug info:

PubChemData

Smile

CC(CC(=O)O)C1(CCC2C1(CCC3C2CCC4=CC(=O)C(CC34C)(O)O)C)C(=O)C

DOS

IR

Vibrations