Geometry & MOs

Info

ID:	298687
PubChem CID:	117653922
Reduced:	S2N5O6H27C28 (1)
Stoich.:	A2B5C6D27E28 (1)
Weight, g/mol:	178.02998
ΔH_f, kcal/mol:	-135.23
Dipole, Da:	11.56
IP(EA), eV:	-8.66(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethyl-2-(sulfanylmethyl)propanedioic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2N=CC4=C(N=C(N34)[C@H]5C[C@H](CN5C(=O)C)OC(=O)C)C6=CSC(=C6)CO

DOS

IR

Vibrations