Geometry & MOs

Info

ID:	372558
PubChem CID:	131299668
Reduced:	NOSC12H13 (1)
Stoich.:	ABCD12E13 (1)
Weight, g/mol:	219.071785
ΔH_f, kcal/mol:	-10.99
Dipole, Da:	3.55
IP(EA), eV:	-8.61(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-hydroxy-9-methyl-3,4-dihydro-2H-1-benzothiepine-5-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)SCCC2(C#N)O

DOS

IR

Vibrations