Geometry & MOs

Info

ID:	308469
PubChem CID:	125333183
Reduced:	ClSN3O3H16C17 (1)
Stoich.:	ABC3D3E16F17 (1)
Weight, g/mol:	377.06009
ΔH_f, kcal/mol:	-44.85
Dipole, Da:	4.5
IP(EA), eV:	-9.76(-2.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propyl (2R)-2-[[(5S)-4-(4-chlorophenyl)-5-cyano-6-oxo-5H-pyrimidin-2-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CCCOC(=O)[C@@H](C)SC1=NC(=O)[C@H](C(=N1)C2=CC=C(C=C2)Cl)C#N

DOS

IR

Vibrations