Geometry & MOs

Info

ID:	432081
PubChem CID:	135172213
Reduced:	N3O4C28H41 (1)
Stoich.:	A3B4C28D41 (1)
Weight, g/mol:	162.035065
ΔH_f, kcal/mol:	-158.5
Dipole, Da:	3.45
IP(EA), eV:	-8.12(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,5-dihydroxy-4-methylthian-2-one

Drug info:

PubChemData

Smile

C[C@H](CC(=O)O)C1=CC(=C(C=C1)N(CC(C)C)C2CCC(CC2)OC)NC3=NC=C(C=C3)COC

DOS

IR

Vibrations