2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C17H18N2S — CID 2810516

IUPAC2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCCc1ccccc1CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C17H18N2S/c1-4-14-7-5-6-8-15(14)11-20-17-16(10-18)12(2)9-13(3)19-17/h5-9H,4,11H2,1-3H3
InChIKeyXGCBVWFCOPXIJP-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.42
Rot. Bonds4

About 2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 2810516) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID2810516
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCCc1ccccc1CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C17H18N2S/c1-4-14-7-5-6-8-15(14)11-20-17-16(10-18)12(2)9-13(3)19-17/h5-9H,4,11H2,1-3H3
InChIKeyXGCBVWFCOPXIJP-UHFFFAOYSA-N
XLogP4.42
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 2810516) is 2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is CCc1ccccc1CSc1nc(C)cc(C)c1C#N.
What is the InChIKey of 2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is XGCBVWFCOPXIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-4-14-7-5-6-8-15(14)11-20-17-16(10-18)12(2)9-13(3)19-17/h5-9H,4,11H2,1-3H3.
What are the key properties of 2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 282.41 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 2810516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).