Geometry & MOs

Info

ID:	28649
PubChem CID:	828786
Reduced:	ON3C22H27 (1)
Stoich.:	AB3C22D27 (1)
Weight, g/mol:	294.083827
ΔH_f, kcal/mol:	5.05
Dipole, Da:	3.46
IP(EA), eV:	-8.8(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (4S)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

C1CC(CCC1C2=CC=CC=C2)N3CCN(CC3)C(=O)C4=CN=CC=C4

DOS

IR

Vibrations