Geometry & MOs

Info

ID:	397632
PubChem CID:	135030494
Reduced:	ON3C26H31 (1)
Stoich.:	AB3C26D31 (1)
Weight, g/mol:	358.034278
ΔH_f, kcal/mol:	40.01
Dipole, Da:	5.48
IP(EA), eV:	-8.64(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-(2,2,2-trifluoroethyl) 2-[(1R)-3-oxocyclohexyl]-1,3-dithiane-2-carbothioate

Drug info:

PubChemData

Smile

COC1=CC2=CC(=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@H]4C=C)N=C5CCCC=C5

DOS

IR

Vibrations