Geometry & MOs

Info

ID:	202525
PubChem CID:	79682708
Reduced:	ClNSO2C10H10 (1)
Stoich.:	ABCD2E10F10 (1)
Weight, g/mol:	250.054277
ΔH_f, kcal/mol:	-44.79
Dipole, Da:	4.87
IP(EA), eV:	-9.38(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-chloro-2,5-dimethylpyrazol-3-yl)methylsulfanyl]propane-1,2-diol

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C#N)Cl)SCC(CO)O

DOS

IR

Vibrations