Geometry & MOs

Info

ID:	151164
PubChem CID:	53790864
Reduced:	FO3N5H16C17 (1)
Stoich.:	AB3C5D16E17 (1)
Weight, g/mol:	222.144222
ΔH_f, kcal/mol:	1.31
Dipole, Da:	5.34
IP(EA), eV:	-9.0(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-ethylpentan-3-yl)-4-methylbenzenethiol

Drug info:

PubChemData

Smile

CC1=[N+](C2=C(C=CC=C2F)N3C1=C(N=C3)C4=NC(=NO4)C(C)(C)OC)[O-]

DOS

IR

Vibrations