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

C16H15ClN2O2S — CID 2745186

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H15ClN2O2S/c1-20-16(21-2)14-8-5-12(9-18)15(19-14)22-10-11-3-6-13(17)7-4-11/h3-8,16H,10H2,1-2H3
InChIKeyKUCVIIDFTSKXSQ-UHFFFAOYSA-N
MW334.83 g/mol
LogP4.19
Rot. Bonds6

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

2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile (PubChem CID 2745186) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile
PubChem CID2745186
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H15ClN2O2S/c1-20-16(21-2)14-8-5-12(9-18)15(19-14)22-10-11-3-6-13(17)7-4-11/h3-8,16H,10H2,1-2H3
InChIKeyKUCVIIDFTSKXSQ-UHFFFAOYSA-N
XLogP4.19
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 54.19
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-[(4-Chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 2055113
2-(Benzylthio)-6-(dimethoxymethyl)nicotinonitrile
CID 2745217
2-((2-Chlorobenzyl)thio)-4-(methoxymethyl)-6-methylnicotinonitrile
CID 708959
6-(Dimethoxymethyl)-2-[(4-methylbenzyl)thio]nicotinonitrile
CID 2745214
6-(Dimethoxymethyl)-2-(methylthio)nicotinonitrile
CID 2745215
2-(2-(4-Chlorophenyl)-2-oxoethylthio)-6-(dimethoxymethyl)nicotinonitrile
CID 2745234
2-[(2,4-Dichlorobenzyl)sulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 1109470
2-[(2-Chloro-4-fluorobenzyl)sulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 2214713
2-[({2-[(2-Chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-YL}methyl)sulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile
CID 83281087
6-(Dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile
CID 2745216
2-(Cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile
CID 2745233
2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
CID 2745237

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile (CID 2745186) is 2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile is COC(OC)c1ccc(C#N)c(SCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile?
The InChIKey is KUCVIIDFTSKXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-20-16(21-2)14-8-5-12(9-18)15(19-14)22-10-11-3-6-13(17)7-4-11/h3-8,16H,10H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile has a molecular weight of 334.83 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-6-(dimethoxymethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2745186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).