Geometry & MOs

Info

ID:	446637
PubChem CID:	135276564
Reduced:	O3N6C27H34 (1)
Stoich.:	A3B6C27D34 (1)
Weight, g/mol:	286.106122
ΔH_f, kcal/mol:	-25.64
Dipole, Da:	2.53
IP(EA), eV:	-8.75(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-4-(3-methylhexan-3-ylsulfanylsulfonyl)benzene

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C3CCN(CC3)C4CCOC4)N(N=C2)C5=CC(=NC(=N5)OC)N6CC(C6)C(=O)C

DOS

IR

Vibrations