Geometry & MOs

Info

ID:	36808
PubChem CID:	8012959
Reduced:	ClSN2O3C18H21 (1)
Stoich.:	ABC2D3E18F21 (1)
Weight, g/mol:	353.065654
ΔH_f, kcal/mol:	-105.23
Dipole, Da:	8.78
IP(EA), eV:	-8.88(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-4-(4-methylquinolin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1(CCCCC1)C#N)OC(=O)C2=C(C=CC(=C2)SC)Cl

DOS

IR

Vibrations