Geometry & MOs

Info

ID:	441144
PubChem CID:	135233289
Reduced:	SN2O3H23C37 (2)
Stoich.:	AB2C3D23E37 (2)
Weight, g/mol:	228.04563
ΔH_f, kcal/mol:	131.65
Dipole, Da:	6.49
IP(EA), eV:	-8.45(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-acetyl-4-hydroxy-6-(3-sulfanylpropyl)pyran-2-one

Drug info:

Smile

C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=C(C=C3)C(=O)C5=C(S4(=O)=O)C=CC(=C5)N(C6=CC=CC=C6)C7=CC=C(C=C7)C8=CC9=C(C=C8)N(C1=CC=CC=C19)C1=CC2=C(C=C1)C(=O)C1=C(S2(=O)=O)C=CC(=C1)N1C2=CC=CC=C2C2=CC=CC=C21

DOS

IR

Vibrations