Geometry & MOs

Info

ID:	64426
PubChem CID:	29200458
Reduced:	SN3O7C19H21 (1)
Stoich.:	AB3C7D19E21 (1)
Weight, g/mol:	345.967119
ΔH_f, kcal/mol:	-171.57
Dipole, Da:	7.13
IP(EA), eV:	-9.58(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C(=O)N[C@H](CCS(=O)(=O)C)C(=O)NC2=CC(=CC=C2)[N+](=O)[O-]

DOS

IR

Vibrations