Geometry & MOs

Info

ID:	41515
PubChem CID:	8146058
Reduced:	NCl2O2S2H11C18 (1)
Stoich.:	AB2C2D2E11F18 (1)
Weight, g/mol:	406.149718
ΔH_f, kcal/mol:	-3.77
Dipole, Da:	4.67
IP(EA), eV:	-9.13(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R)-1-[[5-(3,4-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)N2C(=O)/C(=C/C3=C(C=CC=C3Cl)Cl)/SC2=S

DOS

IR

Vibrations