2-bromo-3-fluoro-6-methylsulfanylbenzonitrile

C8H5BrFNS — CID 118164996

IUPAC2-bromo-3-fluoro-6-methylsulfanylbenzonitrile
SMILESCSc1ccc(F)c(Br)c1C#N
InChIInChI=1S/C8H5BrFNS/c1-12-7-3-2-6(10)8(9)5(7)4-11/h2-3H,1H3
InChIKeyPYCGAXHOALBTCR-UHFFFAOYSA-N
MW246.10 g/mol
LogP3.18
Rot. Bonds1

About 2-bromo-3-fluoro-6-methylsulfanylbenzonitrile

2-bromo-3-fluoro-6-methylsulfanylbenzonitrile (PubChem CID 118164996) has the molecular formula C8H5BrFNS and a molecular weight of 246.10 g/mol. Its IUPAC name is 2-bromo-3-fluoro-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-6-methylsulfanylbenzonitrile
PubChem CID118164996
Molecular FormulaC8H5BrFNS
Molecular Weight246.10 g/mol
Exact Mass244.93
IUPAC Name2-bromo-3-fluoro-6-methylsulfanylbenzonitrile
SMILESCSc1ccc(F)c(Br)c1C#N
InChIInChI=1S/C8H5BrFNS/c1-12-7-3-2-6(10)8(9)5(7)4-11/h2-3H,1H3
InChIKeyPYCGAXHOALBTCR-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

Analyze 2-bromo-3-fluoro-6-methylsulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Bromo-5-(methylsulfanyl)benzonitrile
CID 91880746
2-Bromo-3-fluoro-4-sulfanylbenzonitrile
CID 107532772
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-(1-fluoroethenyl)-3-methylsulfanylbenzene
CID 68235155
(3-Bromo-2-(trifluoromethyl)phenyl)(methyl)sulfane
CID 71174904
Benzonitrile, 4-bromo-2-[(2,2,2-trifluoroethyl)thio]-
CID 90239241
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-(trifluoromethylsulfonyl)benzonitrile
CID 117942341

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-bromo-3-fluoro-6-methylsulfanylbenzonitrile (CID 118164996) is 2-bromo-3-fluoro-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-6-methylsulfanylbenzonitrile is CSc1ccc(F)c(Br)c1C#N.
What is the InChIKey of 2-bromo-3-fluoro-6-methylsulfanylbenzonitrile?
The InChIKey is PYCGAXHOALBTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNS/c1-12-7-3-2-6(10)8(9)5(7)4-11/h2-3H,1H3.
What are the key properties of 2-bromo-3-fluoro-6-methylsulfanylbenzonitrile?
2-bromo-3-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 2-bromo-3-fluoro-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 118164996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).