Geometry & MOs

Info

ID:	221942
PubChem CID:	85292921
Reduced:	BrS2O3C16H23 (1)
Stoich.:	AB2C3D16E23 (1)
Weight, g/mol:	407.230788
ΔH_f, kcal/mol:	-110.34
Dipole, Da:	4.43
IP(EA), eV:	-8.83(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-(4-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]carbamate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)C(=CC(CCCCBr)OC)SC

DOS

IR

Vibrations