5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile

C12H16N2O2S — CID 14077637

IUPAC5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile
SMILESCOCOCc1c(C)nc(SC)c(C#N)c1C
InChIInChI=1S/C12H16N2O2S/c1-8-10(5-13)12(17-4)14-9(2)11(8)6-16-7-15-3/h6-7H2,1-4H3
InChIKeyNATOGIAEDGVMQQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.41
Rot. Bonds5

About 5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile

5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile (PubChem CID 14077637) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile
PubChem CID14077637
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile
SMILESCOCOCc1c(C)nc(SC)c(C#N)c1C
InChIInChI=1S/C12H16N2O2S/c1-8-10(5-13)12(17-4)14-9(2)11(8)6-16-7-15-3/h6-7H2,1-4H3
InChIKeyNATOGIAEDGVMQQ-UHFFFAOYSA-N
XLogP2.41
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile (CID 14077637) is 5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile is COCOCc1c(C)nc(SC)c(C#N)c1C.
What is the InChIKey of 5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is NATOGIAEDGVMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-10(5-13)12(17-4)14-9(2)11(8)6-16-7-15-3/h6-7H2,1-4H3.
What are the key properties of 5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile?
5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 252.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethoxymethyl)-4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 14077637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).