Geometry & MOs

Info

ID:	373345
PubChem CID:	131313549
Reduced:	ClNSO3H8C9 (1)
Stoich.:	ABCD3E8F9 (1)
Weight, g/mol:	238.102751
ΔH_f, kcal/mol:	-99.11
Dipole, Da:	10.44
IP(EA), eV:	-10.24(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

Drug info:

PubChemData

Smile

C1CNC(=O)C2=C1C=CC=C2S(=O)(=O)Cl

DOS

IR

Vibrations