Geometry & MOs

Info

ID:	132521
PubChem CID:	51374625
Reduced:	OSN3C16H18 (1)
Stoich.:	ABC3D16E18 (1)
Weight, g/mol:	323.05241
ΔH_f, kcal/mol:	39.66
Dipole, Da:	6.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.192035
Charge, e:	-1

Chem-info

IUPAC name:

(E)-[(4R)-3-acetyl-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-4H-pyrimidin-5-ylidene]-methoxymethanolate

Drug info:

PubChemData

Smile

CCN1C(=O)/C(=C/C2=CC=C(C=C2)N3CCCC3)/N=C1[S-]

DOS

IR

Vibrations