Geometry & MOs

Info

ID:	434047
PubChem CID:	135174200
Reduced:	SO2N4C23H32 (1)
Stoich.:	AB2C4D23E32 (1)
Weight, g/mol:	172.055801
ΔH_f, kcal/mol:	-24.14
Dipole, Da:	2.9
IP(EA), eV:	-9.09(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-propanoylthian-3-one

Drug info:

PubChemData

Smile

CCCCC1=CSC(=N1)NC(=O)C2=CC(=CC(=C2)CNCC3CCNC3)OCC=C

DOS

IR

Vibrations