4-fluoro-3-methylsulfanylbenzonitrile

C8H6FNS — CID 83410646

IUPAC4-fluoro-3-methylsulfanylbenzonitrile
SMILESCSc1cc(C#N)ccc1F
InChIInChI=1S/C8H6FNS/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4H,1H3
InChIKeyPHEGSMDBOWVBIV-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.42
Rot. Bonds1

About 4-fluoro-3-methylsulfanylbenzonitrile

4-fluoro-3-methylsulfanylbenzonitrile (PubChem CID 83410646) has the molecular formula C8H6FNS and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-fluoro-3-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-fluoro-3-methylsulfanylbenzonitrile
PubChem CID83410646
Molecular FormulaC8H6FNS
Molecular Weight167.21 g/mol
Exact Mass167.02
IUPAC Name4-fluoro-3-methylsulfanylbenzonitrile
SMILESCSc1cc(C#N)ccc1F
InChIInChI=1S/C8H6FNS/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4H,1H3
InChIKeyPHEGSMDBOWVBIV-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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methylsulfanylbenzonitrile?
The IUPAC name of 4-fluoro-3-methylsulfanylbenzonitrile (CID 83410646) is 4-fluoro-3-methylsulfanylbenzonitrile.
What is the SMILES notation for 4-fluoro-3-methylsulfanylbenzonitrile?
The canonical SMILES for 4-fluoro-3-methylsulfanylbenzonitrile is CSc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-methylsulfanylbenzonitrile?
The InChIKey is PHEGSMDBOWVBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNS/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4H,1H3.
What are the key properties of 4-fluoro-3-methylsulfanylbenzonitrile?
4-fluoro-3-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-3-methylsulfanylbenzonitrile is sourced from PubChem (CID 83410646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).