Geometry & MOs

Info

ID:	83331
PubChem CID:	49857459
Reduced:	BrNS2O3C13H16 (1)
Stoich.:	ABC2D3E13F16 (1)
Weight, g/mol:	271.02079
ΔH_f, kcal/mol:	-75.4
Dipole, Da:	2.12
IP(EA), eV:	-9.16(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile

Drug info:

PubChemData

Smile

CC1(O[C@H]2[C@@H]([C@H](C=C([C@H]2O1)Br)CC#N)OC(=S)SC)C

DOS

IR

Vibrations