Geometry & MOs

Info

ID:	381738
PubChem CID:	134972556
Reduced:	ClN2O9C35H47 (1)
Stoich.:	AB2C9D35E47 (1)
Weight, g/mol:	192.027872
ΔH_f, kcal/mol:	-390.27
Dipole, Da:	5.51
IP(EA), eV:	-8.79(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-(3-sulfanylpropyl) 3-oxobutanethioate

Drug info:

PubChemData

Smile

C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)[C@H]([C@@H](C2=CCCC=C2)O)O)CC3=CC(=C(C=C3)OC)Cl

DOS

IR

Vibrations