Geometry & MOs

Info

ID:	441746
PubChem CID:	135243235
Reduced:	FPO6N8C36H50 (1)
Stoich.:	ABC6D8E36F50 (1)
Weight, g/mol:	296.159872
ΔH_f, kcal/mol:	-282.83
Dipole, Da:	9.34
IP(EA), eV:	-9.14(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-but-1-en-2-yl-4-[2-(4-methylphenyl)sulfanylpropan-2-yl]benzene

Drug info:

PubChemData

Smile

CC1=NC(=NN1COP(=O)(OCC(C)C)OCC(C)C)C(=O)N2CCN(C(C2)(C)C)C(=O)C3=CN4C(=N3)C(=CC(=N4)C5=CC=C(C=C5)F)C(C)(C)C

DOS

IR

Vibrations