Geometry & MOs

Info

ID:	404429
PubChem CID:	135066284
Reduced:	O2S2N3C27H31 (1)
Stoich.:	A2B2C3D27E31 (1)
Weight, g/mol:	493.18577
ΔH_f, kcal/mol:	2.87
Dipole, Da:	11.24
IP(EA), eV:	-8.85(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]heptyl]-2,4-dimethylbenzenesulfonamide

Drug info:

PubChemData

Smile

CCCCCC[C@@H]([C@H]1CSC2=CC=CC=C2C1=C(C#N)C#N)NS(=O)(=O)C3=C(C=C(C=C3)C)C

DOS

IR

Vibrations