Geometry & MOs

Info

ID:	384443
PubChem CID:	134977003
Reduced:	NS2C19H19 (1)
Stoich.:	AB2C19D19 (1)
Weight, g/mol:	297.064592
ΔH_f, kcal/mol:	82.71
Dipole, Da:	5.41
IP(EA), eV:	-8.59(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methylsulfanyl-5-(4-methylsulfanylphenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile

Drug info:

PubChemData

Smile

CCSC1=CC=C(C=C1)C2=CC(=C(C3=C2CC3)C#N)SCC

DOS

IR

Vibrations