Geometry & MOs

Info

ID:	37587
PubChem CID:	8022500
Reduced:	NSO3C12H18 (1)
Stoich.:	ABC3D12E18 (1)
Weight, g/mol:	285.103479
ΔH_f, kcal/mol:	-86.45
Dipole, Da:	5.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.898164
Charge, e:	0

Chem-info

IUPAC name:

(3R)-N-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C[NH2+][C@H]2CCS(=O)(=O)C2

DOS

IR

Vibrations