Geometry & MOs

Info

ID:	285020
PubChem CID:	104090890
Reduced:	ClO3C14H15 (1)
Stoich.:	AB3C14D15 (1)
Weight, g/mol:	295.98705
ΔH_f, kcal/mol:	-51.94
Dipole, Da:	5.66
IP(EA), eV:	-8.84(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-bromophenyl)sulfanylhept-6-yn-2-one

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C(=O)CCCC#C)Cl)OC

DOS

IR

Vibrations