6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile

C17H18N2O2S — CID 2745214

IUPAC6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCc2ccc(C)cc2)n1
InChIInChI=1S/C17H18N2O2S/c1-12-4-6-13(7-5-12)11-22-16-14(10-18)8-9-15(19-16)17(20-2)21-3/h4-9,17H,11H2,1-3H3
InChIKeyQKVAHUYOCBLAGW-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.85
Rot. Bonds6

About 6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile

6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 2745214) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID2745214
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCc2ccc(C)cc2)n1
InChIInChI=1S/C17H18N2O2S/c1-12-4-6-13(7-5-12)11-22-16-14(10-18)8-9-15(19-16)17(20-2)21-3/h4-9,17H,11H2,1-3H3
InChIKeyQKVAHUYOCBLAGW-UHFFFAOYSA-N
XLogP3.85
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
2-Benzylsulfanyl-4-methoxymethyl-6-methyl-nicotinonitrile
CID 684242
2-(4-Fluoro-benzylsulfanyl)-4-methoxymethyl-6-methyl-nicotinonitrile
CID 3141842
6-(Dimethoxymethyl)-2-(methylthio)nicotinonitrile
CID 2745215
2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2745236
4-(Methoxymethyl)-6-methyl-2-(propylthio)nicotinonitrile
CID 2053739
2-[(4-Chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile
CID 2745186
6-(Dimethoxymethyl)-2-[(2-oxo-2-phenylethyl)thio]-3-pyridinecarbonitrile
CID 2745220
6-(Dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 2745235
2-(Hexylsulfanyl)-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 5135066
Benzyl [(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate
CID 621133
2-[(2-Fluorobenzyl)sulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 684243

Frequently Asked Questions

What is the IUPAC name of 6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 2745214) is 6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile is COC(OC)c1ccc(C#N)c(SCc2ccc(C)cc2)n1.
What is the InChIKey of 6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is QKVAHUYOCBLAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-12-4-6-13(7-5-12)11-22-16-14(10-18)8-9-15(19-16)17(20-2)21-3/h4-9,17H,11H2,1-3H3.
What are the key properties of 6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 314.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethoxymethyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 2745214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).