2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile

C14H9BrFNS — CID 10853250

IUPAC2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile
SMILESCc1cc(Br)cc(Sc2cccc(F)c2C#N)c1
InChIInChI=1S/C14H9BrFNS/c1-9-5-10(15)7-11(6-9)18-14-4-2-3-13(16)12(14)8-17/h2-7H,1H3
InChIKeyKYSSLKKEXNOVDI-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.92
Rot. Bonds2

About 2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile

2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile (PubChem CID 10853250) has the molecular formula C14H9BrFNS and a molecular weight of 322.20 g/mol. Its IUPAC name is 2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile
PubChem CID10853250
Molecular FormulaC14H9BrFNS
Molecular Weight322.20 g/mol
Exact Mass320.96
IUPAC Name2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile
SMILESCc1cc(Br)cc(Sc2cccc(F)c2C#N)c1
InChIInChI=1S/C14H9BrFNS/c1-9-5-10(15)7-11(6-9)18-14-4-2-3-13(16)12(14)8-17/h2-7H,1H3
InChIKeyKYSSLKKEXNOVDI-UHFFFAOYSA-N
XLogP4.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.92
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-(3-Bromophenyl)sulfanyl-6-fluorobenzonitrile
CID 10518843
2-(3-Bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile
CID 10678148
2-(3-Bromophenyl)sulfonyl-6-fluorobenzonitrile
CID 10759557
2-Fluoro-6-m-tolylsulfanylbenzonitrile
CID 10776622
2-[4-[3-Bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile
CID 19764848
2-[3-(Bromomethyl)phenyl]sulfanyl-6-fluorobenzonitrile
CID 54161618
2-[4-[3-Bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile
CID 67855897
2-Bromo-3-fluoro-6-methylsulfanylbenzonitrile
CID 118164996
2-Benzylsulfanyl-6-bromo-3-fluorobenzonitrile
CID 137424951
4-Bromo-2-fluoro-6-(methylthio)benzonitrile
CID 171101940

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile?
The IUPAC name of 2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile (CID 10853250) is 2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile.
What is the SMILES notation for 2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile?
The canonical SMILES for 2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile is Cc1cc(Br)cc(Sc2cccc(F)c2C#N)c1.
What is the InChIKey of 2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile?
The InChIKey is KYSSLKKEXNOVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNS/c1-9-5-10(15)7-11(6-9)18-14-4-2-3-13(16)12(14)8-17/h2-7H,1H3.
What are the key properties of 2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile?
2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile has a molecular weight of 322.20 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile is sourced from PubChem (CID 10853250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).