Geometry & MOs

Info

ID:	1933
PubChem CID:	5381
Reduced:	NSO2C21H21 (1)
Stoich.:	ABC2D21E21 (1)
Weight, g/mol:	351.1293
ΔH_f, kcal/mol:	-1.65
Dipole, Da:	5.65
IP(EA), eV:	-8.42(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C

DOS

IR

Vibrations