Geometry & MOs

Info

ID:	217542
PubChem CID:	85087975
Reduced:	OSN3H19C22 (1)
Stoich.:	ABC3D19E22 (1)
Weight, g/mol:	373.171165
ΔH_f, kcal/mol:	96.6
Dipole, Da:	2.05
IP(EA), eV:	-8.63(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[isocyano-(4-methylphenyl)sulfonylmethylidene]-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)CSC2=NN3C=C(N=C3C=C2)C=CC4=CC=CC=C4

DOS

IR

Vibrations