Geometry & MOs

Info

ID:	127776
PubChem CID:	51014708
Reduced:	O2S2N3C20H27 (1)
Stoich.:	A2B2C3D20E27 (1)
Weight, g/mol:	180.11503
ΔH_f, kcal/mol:	-27.35
Dipole, Da:	6.0
IP(EA), eV:	-8.48(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5S)-5-methyl-1-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-7-one

Drug info:

PubChemData

Smile

C1C[C@H]2C[C@@H]1C[C@H]2NC(=S)N3CCN(CC3)S(=O)(=O)/C=C/C4=CC=CC=C4

DOS

IR

Vibrations