Geometry & MOs

Info

ID:	312429
PubChem CID:	126604811
Reduced:	BrO6C16H25 (1)
Stoich.:	AB6C16D25 (1)
Weight, g/mol:	251.080242
ΔH_f, kcal/mol:	-279.51
Dipole, Da:	5.47
IP(EA), eV:	-10.68(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2,7-dimethyl-2,5a,8,9-tetrahydro-3-benzothiepin-6-yl)sulfanyl]methanimine

Drug info:

PubChemData

Smile

CC(=C)C(=O)OC(=O)OCCCCCCCOC(=O)C(C)(C)Br

DOS

IR

Vibrations