Geometry & MOs

Info

ID:	272321
PubChem CID:	103739720
Reduced:	NSO4C22H23 (1)
Stoich.:	ABC4D22E23 (1)
Weight, g/mol:	323.119129
ΔH_f, kcal/mol:	-133.97
Dipole, Da:	7.23
IP(EA), eV:	-8.96(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-3-[methyl(phenylmethoxycarbonyl)amino]thiane-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1C(CCCS1)(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

DOS

IR

Vibrations