Geometry & MOs

Info

ID:	28248
PubChem CID:	826540
Reduced:	ClNOSC18H18 (1)
Stoich.:	ABCDE18F18 (1)
Weight, g/mol:	314.079908
ΔH_f, kcal/mol:	2.0
Dipole, Da:	2.92
IP(EA), eV:	-8.31(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-methylpropylsulfanyl)-6H-benzo[b][1]benzothiepin-5-one

Drug info:

PubChemData

Smile

CN(C)CC/C=C/1\C2=C(C=CC(=C2)O)SC3=C1C=C(C=C3)Cl

DOS

IR

Vibrations