Geometry & MOs

Info

ID:	385786
PubChem CID:	134979979
Reduced:	SO3C7H11 (2)
Stoich.:	AB3C7D11 (2)
Weight, g/mol:	166.135765
ΔH_f, kcal/mol:	-275.9
Dipole, Da:	1.66
IP(EA), eV:	-9.14(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,4S,8aS)-4-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one

Drug info:

PubChemData

Smile

CC1(OCC(O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)SC(=O)SC)C

DOS

IR

Vibrations