Geometry & MOs

Info

ID:	9406
PubChem CID:	89207
Reduced:	NOSC10H12 (2)
Stoich.:	ABCD10E12 (2)
Weight, g/mol:	388.12792
ΔH_f, kcal/mol:	-28.94
Dipole, Da:	6.03
IP(EA), eV:	-8.28(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)C

DOS

IR

Vibrations