2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile

C12H9FN2S — CID 43840437

IUPAC2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile
SMILESCc1cc(SCC#N)nc2ccc(F)cc12
InChIInChI=1S/C12H9FN2S/c1-8-6-12(16-5-4-14)15-11-3-2-9(13)7-10(8)11/h2-3,6-7H,5H2,1H3
InChIKeyIUEZUZPZEFVRON-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.30
Rot. Bonds2

About 2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile

2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile (PubChem CID 43840437) has the molecular formula C12H9FN2S and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile
PubChem CID43840437
Molecular FormulaC12H9FN2S
Molecular Weight232.28 g/mol
Exact Mass232.05
IUPAC Name2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile
SMILESCc1cc(SCC#N)nc2ccc(F)cc12
InChIInChI=1S/C12H9FN2S/c1-8-6-12(16-5-4-14)15-11-3-2-9(13)7-10(8)11/h2-3,6-7H,5H2,1H3
InChIKeyIUEZUZPZEFVRON-UHFFFAOYSA-N
XLogP3.30
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile (CID 43840437) is 2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile is Cc1cc(SCC#N)nc2ccc(F)cc12.
What is the InChIKey of 2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile?
The InChIKey is IUEZUZPZEFVRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2S/c1-8-6-12(16-5-4-14)15-11-3-2-9(13)7-10(8)11/h2-3,6-7H,5H2,1H3.
What are the key properties of 2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile?
2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile has a molecular weight of 232.28 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 43840437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).