Geometry & MOs

Info

ID:	29731
PubChem CID:	836777
Reduced:	SO3H8C11 (1)
Stoich.:	AB3C8D11 (1)
Weight, g/mol:	206.13068
ΔH_f, kcal/mol:	-62.87
Dipole, Da:	4.08
IP(EA), eV:	-9.0(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2,4-dimethylphenyl) 3-methylbutanoate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)O)OC(=O)C2=CC=CS2

DOS

IR

Vibrations