Geometry & MOs

Info

ID:	245801
PubChem CID:	103024001
Reduced:	ON3C16H21 (1)
Stoich.:	AB3C16D21 (1)
Weight, g/mol:	252.129634
ΔH_f, kcal/mol:	5.69
Dipole, Da:	6.86
IP(EA), eV:	-8.6(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-one

Drug info:

PubChemData

Smile

CC(C)(C1=CC=C(C=C1)N)C(=O)CCC2=CN(N=C2)C

DOS

IR

Vibrations