Geometry & MOs

Info

ID:	28786
PubChem CID:	829614
Reduced:	FSO2N3H12C14 (1)
Stoich.:	ABC2D3E12F14 (1)
Weight, g/mol:	305.063426
ΔH_f, kcal/mol:	-55.94
Dipole, Da:	5.03
IP(EA), eV:	-9.24(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (4S)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=C(SC(=C([C@H]1C2=CC=C(C=C2)F)C#N)N)N

DOS

IR

Vibrations