Geometry & MOs

Info

ID:	30589
PubChem CID:	841544
Reduced:	SN2O2C13H14 (1)
Stoich.:	AB2C2D13E14 (1)
Weight, g/mol:	340.088164
ΔH_f, kcal/mol:	-31.92
Dipole, Da:	4.78
IP(EA), eV:	-8.69(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4S)-4-(3,4-dihydroxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC=C(O1)C(=O)NC2=NC3=C(S2)CCCC3

DOS

IR

Vibrations