6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile

C18H18N2O3S — CID 2745235

IUPAC6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCC(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C18H18N2O3S/c1-12-4-6-13(7-5-12)16(21)11-24-17-14(10-19)8-9-15(20-17)18(22-2)23-3/h4-9,18H,11H2,1-3H3
InChIKeyFRFBUMVYAKQJGY-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.53
Rot. Bonds7

About 6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile

6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile (PubChem CID 2745235) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
PubChem CID2745235
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCC(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C18H18N2O3S/c1-12-4-6-13(7-5-12)16(21)11-24-17-14(10-19)8-9-15(20-17)18(22-2)23-3/h4-9,18H,11H2,1-3H3
InChIKeyFRFBUMVYAKQJGY-UHFFFAOYSA-N
XLogP3.53
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(Benzylthio)-6-(dimethoxymethyl)nicotinonitrile
CID 2745217
6-(Dimethoxymethyl)-2-[(4-methylbenzyl)thio]nicotinonitrile
CID 2745214
5-Cyano-6-[(4-methylphenyl)methylthio]pyridine-2-carboxylic acid
CID 722241
N-(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}ethyl)-N,N-dimethyl-2-oxo-2-phenylethanaminium
CID 16187524
2-[2-(2,4-Difluoro-phenyl)-2-oxo-ethylsulfanyl]-4-methoxymethyl-6-methyl-nicotinonitrile
CID 588243
2-(2-(4-Chlorophenyl)-2-oxoethylthio)-6-(dimethoxymethyl)nicotinonitrile
CID 2745234
Methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate
CID 2745663
2-[2-(2,4-Dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 683644
6-(Dimethoxymethyl)-2-[(2-oxo-2-phenylethyl)thio]-3-pyridinecarbonitrile
CID 2745220
Methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate
CID 2745664
Methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate
CID 2745669
Methyl 4-(((3-cyano-6-methylpyridin-2-yl)thio)methyl)benzoate
CID 16456220

Frequently Asked Questions

What is the IUPAC name of 6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile (CID 2745235) is 6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile is COC(OC)c1ccc(C#N)c(SCC(=O)c2ccc(C)cc2)n1.
What is the InChIKey of 6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The InChIKey is FRFBUMVYAKQJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-4-6-13(7-5-12)16(21)11-24-17-14(10-19)8-9-15(20-17)18(22-2)23-3/h4-9,18H,11H2,1-3H3.
What are the key properties of 6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile has a molecular weight of 342.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 2745235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).