Geometry & MOs

Info

ID:	1294
PubChem CID:	4106
Reduced:	NSC10H12 (2)
Stoich.:	ABC10D12 (2)
Weight, g/mol:	356.138091
ΔH_f, kcal/mol:	54.05
Dipole, Da:	2.07
IP(EA), eV:	-8.12(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC

DOS

IR

Vibrations