5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile

C16H12FNS — CID 134976611

IUPAC5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
SMILESCSc1cc(-c2ccc(F)cc2)c2c(c1C#N)CC2
InChIInChI=1S/C16H12FNS/c1-19-16-8-14(10-2-4-11(17)5-3-10)12-6-7-13(12)15(16)9-18/h2-5,8H,6-7H2,1H3
InChIKeyJSLSLIWSFKKZQU-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.18
Rot. Bonds2

About 5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile

5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile (PubChem CID 134976611) has the molecular formula C16H12FNS and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
PubChem CID134976611
Molecular FormulaC16H12FNS
Molecular Weight269.34 g/mol
Exact Mass269.07
IUPAC Name5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
SMILESCSc1cc(-c2ccc(F)cc2)c2c(c1C#N)CC2
InChIInChI=1S/C16H12FNS/c1-19-16-8-14(10-2-4-11(17)5-3-10)12-6-7-13(12)15(16)9-18/h2-5,8H,6-7H2,1H3
InChIKeyJSLSLIWSFKKZQU-UHFFFAOYSA-N
XLogP4.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
The IUPAC name of 5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile (CID 134976611) is 5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile.
What is the SMILES notation for 5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
The canonical SMILES for 5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile is CSc1cc(-c2ccc(F)cc2)c2c(c1C#N)CC2.
What is the InChIKey of 5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
The InChIKey is JSLSLIWSFKKZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNS/c1-19-16-8-14(10-2-4-11(17)5-3-10)12-6-7-13(12)15(16)9-18/h2-5,8H,6-7H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile has a molecular weight of 269.34 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile is sourced from PubChem (CID 134976611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).