Geometry & MOs

Info

ID:	372001
PubChem CID:	131285775
Reduced:	BrSO2C12H15 (1)
Stoich.:	ABC2D12E15 (1)
Weight, g/mol:	301.99761
ΔH_f, kcal/mol:	-79.53
Dipole, Da:	2.89
IP(EA), eV:	-8.51(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[3-(bromomethyl)-5-methylsulfanylphenyl]propanoate

Drug info:

PubChemData

Smile

COC(=O)CCC1=C(C=CC(=C1)SC)CBr

DOS

IR

Vibrations