Geometry & MOs

Info

ID:	247785
PubChem CID:	103073244
Reduced:	SN3C8H11 (1)
Stoich.:	AB3C8D11 (1)
Weight, g/mol:	250.125218
ΔH_f, kcal/mol:	76.34
Dipole, Da:	4.56
IP(EA), eV:	-9.3(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol

Drug info:

PubChemData

Smile

C=C(CN(CC#N)CC#N)CS

DOS

IR

Vibrations