Geometry & MOs

Info

ID:	54261
PubChem CID:	16957244
Reduced:	ClSN3O3H20C22 (1)
Stoich.:	ABC3D3E20F22 (1)
Weight, g/mol:	330.103814
ΔH_f, kcal/mol:	43.65
Dipole, Da:	4.47
IP(EA), eV:	-8.45(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-methylpiperidin-1-yl)-[5-(2-nitrophenyl)furan-2-yl]methanethione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2CCN(CC2)C(=S)C3=CC=C(O3)C4=CC=CC=C4[N+](=O)[O-])Cl

DOS

IR

Vibrations