Geometry & MOs

Info

ID:	272324
PubChem CID:	103739728
Reduced:	NSO4C25H27 (1)
Stoich.:	ABC4D25E27 (1)
Weight, g/mol:	351.150429
ΔH_f, kcal/mol:	-110.44
Dipole, Da:	5.03
IP(EA), eV:	-9.0(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(CCCS1)(C(=O)O)N(C2CC2)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

DOS

IR

Vibrations