Geometry & MOs

Info

ID:	133652
PubChem CID:	51569772
Reduced:	ClSN3O3H9C12 (1)
Stoich.:	ABC3D3E9F12 (1)
Weight, g/mol:	196.055801
ΔH_f, kcal/mol:	-56.16
Dipole, Da:	3.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772606
Charge, e:	0

Chem-info

IUPAC name:

(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)NC(=O)CSC2=NC(=CC(=O)N2)[O-]

DOS

IR

Vibrations