Geometry & MOs

Info

ID:	189099
PubChem CID:	77818416
Reduced:	S2N5O5C20H31 (1)
Stoich.:	A2B5C5D20E31 (1)
Weight, g/mol:	268.07693
ΔH_f, kcal/mol:	-182.66
Dipole, Da:	5.41
IP(EA), eV:	-8.78(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(benzylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid

Drug info:

PubChemData

Smile

CCCN(C)S(=O)(=O)N1CCC2C1C(C(=O)N2C3=NC(=CS3)CCOC(=O)NCC=C)C

DOS

IR

Vibrations