4-bromo-2-fluoro-6-methylsulfanylbenzonitrile

C8H5BrFNS — CID 171101940

IUPAC4-bromo-2-fluoro-6-methylsulfanylbenzonitrile
SMILESCSc1cc(Br)cc(F)c1C#N
InChIInChI=1S/C8H5BrFNS/c1-12-8-3-5(9)2-7(10)6(8)4-11/h2-3H,1H3
InChIKeyLFFBBHPYSZYPSG-UHFFFAOYSA-N
MW246.10 g/mol
LogP3.18
Rot. Bonds1

About 4-bromo-2-fluoro-6-methylsulfanylbenzonitrile

4-bromo-2-fluoro-6-methylsulfanylbenzonitrile (PubChem CID 171101940) has the molecular formula C8H5BrFNS and a molecular weight of 246.10 g/mol. Its IUPAC name is 4-bromo-2-fluoro-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-bromo-2-fluoro-6-methylsulfanylbenzonitrile
PubChem CID171101940
Molecular FormulaC8H5BrFNS
Molecular Weight246.10 g/mol
Exact Mass244.93
IUPAC Name4-bromo-2-fluoro-6-methylsulfanylbenzonitrile
SMILESCSc1cc(Br)cc(F)c1C#N
InChIInChI=1S/C8H5BrFNS/c1-12-8-3-5(9)2-7(10)6(8)4-11/h2-3H,1H3
InChIKeyLFFBBHPYSZYPSG-UHFFFAOYSA-N
XLogP3.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Bromo-5-(methylsulfanyl)benzonitrile
CID 91880746
2-(4-Bromophenyl)sulfanyl-6-fluorobenzonitrile
CID 10447963
2-(4-Bromo-2-methylsulfanylphenyl)acetonitrile
CID 90299197
2-(3-Bromophenyl)sulfanyl-6-fluorobenzonitrile
CID 10518843
2-(3-Bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile
CID 10853250
1-Bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene
CID 86102458
Benzonitrile, 4-bromo-2-[(2,2,2-trifluoroethyl)thio]-
CID 90239241
(5-Bromo-2-(trifluoromethyl)phenyl)(methyl)sulfane
CID 91880752
4-Bromo-5-fluoro-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile
CID 117762533
2-Bromo-6-(difluoromethylsulfanyl)-3-fluorobenzonitrile
CID 117942303
2-Bromo-3-fluoro-6-(trifluoromethylsulfanyl)benzonitrile
CID 117942369
2-Bromo-3-fluoro-6-methylsulfinylbenzonitrile
CID 118164995

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-6-methylsulfanylbenzonitrile?
The IUPAC name of 4-bromo-2-fluoro-6-methylsulfanylbenzonitrile (CID 171101940) is 4-bromo-2-fluoro-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 4-bromo-2-fluoro-6-methylsulfanylbenzonitrile?
The canonical SMILES for 4-bromo-2-fluoro-6-methylsulfanylbenzonitrile is CSc1cc(Br)cc(F)c1C#N.
What is the InChIKey of 4-bromo-2-fluoro-6-methylsulfanylbenzonitrile?
The InChIKey is LFFBBHPYSZYPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNS/c1-12-8-3-5(9)2-7(10)6(8)4-11/h2-3H,1H3.
What are the key properties of 4-bromo-2-fluoro-6-methylsulfanylbenzonitrile?
4-bromo-2-fluoro-6-methylsulfanylbenzonitrile has a molecular weight of 246.10 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 171101940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).