Geometry & MOs

Info

ID:	196543
PubChem CID:	78846704
Reduced:	ON5C17H17 (1)
Stoich.:	AB5C17D17 (1)
Weight, g/mol:	210.071451
ΔH_f, kcal/mol:	51.9
Dipole, Da:	1.34
IP(EA), eV:	-9.09(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(ethylsulfanylmethyl)benzoate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N2C3=C(C=N2)C(=O)N(C=N3)CCCC#N)C

DOS

IR

Vibrations