Geometry & MOs

Info

ID:	176643
PubChem CID:	76078675
Reduced:	S2N4O14C35H38 (1)
Stoich.:	A2B4C14D35E38 (1)
Weight, g/mol:	180.04563
ΔH_f, kcal/mol:	-491.48
Dipole, Da:	5.15
IP(EA), eV:	-9.27(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4,5-trihydroxy-3-methyl-1-sulfanylpentan-2-one

Drug info:

PubChemData

Smile

CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)C(=O)OCOC(=O)OCOC(=O)C5C(S(=O)(=O)C6N5C(=O)C6)(C)C)C

DOS

IR

Vibrations