Geometry & MOs

Info

ID:	77502
PubChem CID:	49648854
Reduced:	SN2O2C20H20 (1)
Stoich.:	AB2C2D20E20 (1)
Weight, g/mol:	362.064651
ΔH_f, kcal/mol:	-20.61
Dipole, Da:	4.93
IP(EA), eV:	-8.71(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4-dihydro-1H-isothiochromen-4-yl 2-methyl-5-methylsulfonylbenzoate

Drug info:

PubChemData

Smile

CCC1=NC2=CC=CC=C2N1CC(=O)OC3CSCC4=CC=CC=C34

DOS

IR

Vibrations