Geometry & MOs

Info

ID:	329222
PubChem CID:	126732547
Reduced:	BrS2N3O3C20H22 (1)
Stoich.:	AB2C3D3E20F22 (1)
Weight, g/mol:	330.259252
ΔH_f, kcal/mol:	-44.82
Dipole, Da:	4.96
IP(EA), eV:	-8.82(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 9-sulfanyloctadecanoate

Drug info:

PubChemData

Smile

CC(COC)OC1C[C@@H]2[C@]1(N=C(SC2)NC(=O)C3=CC=CC=C3)C4=NC(=CS4)Br

DOS

IR

Vibrations