Geometry & MOs

Info

ID:	381977
PubChem CID:	134972868
Reduced:	OS2H22C25 (1)
Stoich.:	AB2C22D25 (1)
Weight, g/mol:	326.079908
ΔH_f, kcal/mol:	60.15
Dipole, Da:	2.49
IP(EA), eV:	-8.48(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(4-methoxycyclohexyl)ethynyl]thieno[3,2-e][1]benzothiole

Drug info:

PubChemData

Smile

COC1CCC([C@@H](C1)C2=CC=CC=C2)C#CC3=CC4=C(S3)C=CC5=C4C=CS5

DOS

IR

Vibrations