Geometry & MOs

Info

ID:	28268
PubChem CID:	826656
Reduced:	N2S2C17H22 (1)
Stoich.:	A2B2C17D22 (1)
Weight, g/mol:	338.18167
ΔH_f, kcal/mol:	56.72
Dipole, Da:	2.38
IP(EA), eV:	-8.2(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(5R)-3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine

Drug info:

PubChemData

Smile

C[C@@H]1C2=C(SC=C2)SC3=CC=CC=C3N1CCCN(C)C

DOS

IR

Vibrations