2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile

C16H16N2O2S — CID 2745217

IUPAC2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCc2ccccc2)n1
InChIInChI=1S/C16H16N2O2S/c1-19-16(20-2)14-9-8-13(10-17)15(18-14)21-11-12-6-4-3-5-7-12/h3-9,16H,11H2,1-2H3
InChIKeyDOCVLBFSNORPPT-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.54
Rot. Bonds6

About 2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile

2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile (PubChem CID 2745217) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile
PubChem CID2745217
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCc2ccccc2)n1
InChIInChI=1S/C16H16N2O2S/c1-19-16(20-2)14-9-8-13(10-17)15(18-14)21-11-12-6-4-3-5-7-12/h3-9,16H,11H2,1-2H3
InChIKeyDOCVLBFSNORPPT-UHFFFAOYSA-N
XLogP3.54
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.54
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-Benzylsulfanyl-4-methoxymethyl-6-methyl-nicotinonitrile
CID 684242
6-(Dimethoxymethyl)-2-[(4-methylbenzyl)thio]nicotinonitrile
CID 2745214
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
2-(Ethylsulfanyl)-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 684187
2-Cyanomethylsulfanyl-4-methoxymethyl-6-methyl-nicotinonitrile
CID 2213581
Benzyl {[6-tert-butyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
CID 1005420
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

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile (CID 2745217) is 2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile is COC(OC)c1ccc(C#N)c(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile?
The InChIKey is DOCVLBFSNORPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-19-16(20-2)14-9-8-13(10-17)15(18-14)21-11-12-6-4-3-5-7-12/h3-9,16H,11H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile?
2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile has a molecular weight of 300.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2745217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).