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

C16H16N2OS — CID 975730

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(CSc2nc(C)cc(C)c2C#N)cc1
InChIInChI=1S/C16H16N2OS/c1-11-8-12(2)18-16(15(11)9-17)20-10-13-4-6-14(19-3)7-5-13/h4-8H,10H2,1-3H3
InChIKeyUKTLVJYAGUZXOL-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.87
Rot. Bonds4

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

2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 975730) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID975730
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(CSc2nc(C)cc(C)c2C#N)cc1
InChIInChI=1S/C16H16N2OS/c1-11-8-12(2)18-16(15(11)9-17)20-10-13-4-6-14(19-3)7-5-13/h4-8H,10H2,1-3H3
InChIKeyUKTLVJYAGUZXOL-UHFFFAOYSA-N
XLogP3.87
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Cyano-4-(2-methoxyphenyl)-6-phenyl-pyridin-2-yl)sulfanylethanoic acid
CID 1049793
{[3-Cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl}acetic acid
CID 1047171
6-(4-Methoxyphenyl)-2-(methylsulfinyl)-4-phenylnicotinonitrile
CID 697592
{4-Methoxy-2-[(2-pyridinylthio)methyl]benzylidene}malononitrile
CID 873338
2-[(3,4-Diethoxybenzyl)thio]-4-(methoxymethyl)-6-methylnicotinonitrile
CID 1045073
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 1239697
2-Ethylsulfanyl-6-methoxy-quinoline-3-carbonitrile
CID 865459
Phenyl {[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}acetate
CID 755826
2-((3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-(3-methylphenyl)acetamide
CID 3725176
2-[(1,3-Benzodioxol-5-ylmethyl)thio]-4,6-dimethylnicotinonitrile
CID 976746
2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1023309
2-{[3-Cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2-quinolinyl]sulfanyl}acetamide
CID 1049199

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 975730) is 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is UKTLVJYAGUZXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-11-8-12(2)18-16(15(11)9-17)20-10-13-4-6-14(19-3)7-5-13/h4-8H,10H2,1-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 284.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 975730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).