Geometry & MOs

Info

ID:	319784
PubChem CID:	126657290
Reduced:	ClFNO6C30H35 (1)
Stoich.:	ABCD6E30F35 (1)
Weight, g/mol:	416.96082
ΔH_f, kcal/mol:	-304.93
Dipole, Da:	3.53
IP(EA), eV:	-9.39(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]ethynyl thiohypoiodite

Drug info:

PubChemData

Smile

CC1(OC(=O)C(C(=O)O1)(CC=C)C[C@H](CCC2=CC=C(C=C2)C3=C(C=CC(=C3)Cl)F)NC(=O)OC(C)(C)C)C

DOS

IR

Vibrations