2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile

C13H12N2S — CID 43840430

IUPAC2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile
SMILESCc1ccc2nc(SCC#N)cc(C)c2c1
InChIInChI=1S/C13H12N2S/c1-9-3-4-12-11(7-9)10(2)8-13(15-12)16-6-5-14/h3-4,7-8H,6H2,1-2H3
InChIKeyYSUUZXRWVVETSX-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.47
Rot. Bonds2

About 2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile

2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile (PubChem CID 43840430) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile
PubChem CID43840430
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile
SMILESCc1ccc2nc(SCC#N)cc(C)c2c1
InChIInChI=1S/C13H12N2S/c1-9-3-4-12-11(7-9)10(2)8-13(15-12)16-6-5-14/h3-4,7-8H,6H2,1-2H3
InChIKeyYSUUZXRWVVETSX-UHFFFAOYSA-N
XLogP3.47
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile (CID 43840430) is 2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile is Cc1ccc2nc(SCC#N)cc(C)c2c1.
What is the InChIKey of 2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile?
The InChIKey is YSUUZXRWVVETSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-9-3-4-12-11(7-9)10(2)8-13(15-12)16-6-5-14/h3-4,7-8H,6H2,1-2H3.
What are the key properties of 2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile?
2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile has a molecular weight of 228.32 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 43840430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).