4-fluoro-2-methylsulfanylbenzonitrile

C8H6FNS — CID 16753944

IUPAC4-fluoro-2-methylsulfanylbenzonitrile
SMILESCSc1cc(F)ccc1C#N
InChIInChI=1S/C8H6FNS/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
InChIKeyQZJDWDYPVSMWHX-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.42
Rot. Bonds1

About 4-fluoro-2-methylsulfanylbenzonitrile

4-fluoro-2-methylsulfanylbenzonitrile (PubChem CID 16753944) has the molecular formula C8H6FNS and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-fluoro-2-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-fluoro-2-methylsulfanylbenzonitrile
PubChem CID16753944
Molecular FormulaC8H6FNS
Molecular Weight167.21 g/mol
Exact Mass167.02
IUPAC Name4-fluoro-2-methylsulfanylbenzonitrile
SMILESCSc1cc(F)ccc1C#N
InChIInChI=1S/C8H6FNS/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
InChIKeyQZJDWDYPVSMWHX-UHFFFAOYSA-N
XLogP2.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-methylsulfanylbenzonitrile
CID 19076710
2,5-difluoro-3-methylsulfanylbenzonitrile
CID 117280034
2-methylsulfanyl-4-phenylbenzonitrile
CID 11528692
4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile
CID 81282783
4,5-diamino-2-methylsulfanylbenzonitrile
CID 134459844
4-fluoro-2-sulfanylbenzonitrile
CID 86722289
2-ethylsulfanyl-5-fluorobenzonitrile
CID 63667696
4-chloro-2-(2,4-difluorophenyl)sulfanylbenzonitrile
CID 63538295
4-fluoro-2-methylsulfanyl-1-(trifluoromethyl)benzene
CID 129162706
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
4-fluoro-2-methylsulfanylphenol
CID 13199340
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylsulfanylbenzonitrile?
The IUPAC name of 4-fluoro-2-methylsulfanylbenzonitrile (CID 16753944) is 4-fluoro-2-methylsulfanylbenzonitrile.
What is the SMILES notation for 4-fluoro-2-methylsulfanylbenzonitrile?
The canonical SMILES for 4-fluoro-2-methylsulfanylbenzonitrile is CSc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-methylsulfanylbenzonitrile?
The InChIKey is QZJDWDYPVSMWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNS/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3.
What are the key properties of 4-fluoro-2-methylsulfanylbenzonitrile?
4-fluoro-2-methylsulfanylbenzonitrile has a molecular weight of 167.21 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylsulfanylbenzonitrile is sourced from PubChem (CID 16753944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).