Geometry & MOs

Info

ID:	407888
PubChem CID:	135080643
Reduced:	O2C15H20 (1)
Stoich.:	A2B15C20 (1)
Weight, g/mol:	206.051384
ΔH_f, kcal/mol:	-89.59
Dipole, Da:	3.95
IP(EA), eV:	-9.44(0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiol-2-ylidene)propanedinitrile

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@]([C@@H]1C(=O)C)(C2=CC=CC=C2)O

DOS

IR

Vibrations