Geometry & MOs

Info

ID:	424934
PubChem CID:	135124491
Reduced:	BrFNSO3C10H13 (1)
Stoich.:	ABCDE3F10G13 (1)
Weight, g/mol:	463.00785
ΔH_f, kcal/mol:	-154.1
Dipole, Da:	6.11
IP(EA), eV:	-10.11(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-2-[(3-iodophenyl)methyl]-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepine

Drug info:

PubChemData

Smile

CC[C@H](CNS(=O)(=O)C1=C(C=CC(=C1)Br)F)O

DOS

IR

Vibrations