Geometry & MOs

Info

ID:	384617
PubChem CID:	134977337
Reduced:	FPSN5O13C61H61 (1)
Stoich.:	ABCD5E13F61G61 (1)
Weight, g/mol:	298.082624
ΔH_f, kcal/mol:	-484.95
Dipole, Da:	10.54
IP(EA), eV:	-8.63(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-diethoxyphosphinothioylsulfanylheptan-2-one

Drug info:

Smile

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O[C@H]3C[C@@H](O[C@@H]3COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)N7C=CC(=NC7=O)N)F)OC(C8=CC=CC=C8)(C9=CC=C(C=C9)OC)C1=CC=C(C=C1)OC

DOS

IR

Vibrations