Geometry & MOs

Info

ID:	228817
PubChem CID:	87565865
Reduced:	FN2O6C29H34 (2)
Stoich.:	AB2C6D29E34 (2)
Weight, g/mol:	196.022787
ΔH_f, kcal/mol:	-531.41
Dipole, Da:	6.83
IP(EA), eV:	-9.38(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,2-dihydroxy-3-sulfanylpropyl)sulfanylpropanal

Drug info:

Smile

CC[C@H](C)[C@@H](C(=O)OC/C=C/C(=O)[C@@H]1CC2=CC=CC=C2[C@H]1NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]3[C@@H](CC4=CC=CC=C34)C(=O)/C=C\COC(=O)[C@H]([C@@H](C)CC)N)OC(C5=CC=CC=C5)F)O)O)OC(C6=CC=CC=C6)F)N

DOS

IR

Vibrations