Geometry & MOs

Info

ID:	300424
PubChem CID:	121280595
Reduced:	S2O4N5H31C32 (1)
Stoich.:	A2B4C5D31E32 (1)
Weight, g/mol:	276.04563
ΔH_f, kcal/mol:	12.54
Dipole, Da:	2.43
IP(EA), eV:	-8.62(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5-oxo-1,3-oxathiolan-2-yl)but-2-ynyl benzoate

Drug info:

PubChemData

Smile

CC#CC([C@H]1O[C@H](CS1)N2C3=C(C=NC(N3)NNC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=C(C=C6)OC)SC2=O)O

DOS

IR

Vibrations