Geometry & MOs

Info

ID:	272322
PubChem CID:	103739721
Reduced:	NSO4C16H21 (1)
Stoich.:	ABC4D16E21 (1)
Weight, g/mol:	337.134779
ΔH_f, kcal/mol:	-160.12
Dipole, Da:	5.46
IP(EA), eV:	-9.37(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1C(CCCS1)(C(=O)O)N(C)C(=O)OCC2=CC=CC=C2

DOS

IR

Vibrations