Geometry & MOs

Info

ID:	230814
PubChem CID:	87572053
Reduced:	ClS2F3N3O4H21C22 (2)
Stoich.:	AB2C3D3E4F21G22 (2)
Weight, g/mol:	201.001513
ΔH_f, kcal/mol:	-474.11
Dipole, Da:	8.71
IP(EA), eV:	-8.12(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)C2=CSC(=N2)N3CCN(CC3)S(=O)(=O)C4=C(C=CC(=C4)C(F)(F)F)Cl.COC1=CC(=C(C=C1)C2=CSC(=N2)N3CCN(CC3)S(=O)(=O)C4=C(C=CC(=C4)C(F)(F)F)Cl)OC

DOS

IR

Vibrations