5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile

C16H16N2O2S — CID 14077636

IUPAC5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile
SMILESCOCOCc1cc(C#N)c(SC)nc1-c1ccccc1
InChIInChI=1S/C16H16N2O2S/c1-19-11-20-10-14-8-13(9-17)16(21-2)18-15(14)12-6-4-3-5-7-12/h3-8H,10-11H2,1-2H3
InChIKeyAMWNVXVVRIKPKN-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.46
Rot. Bonds6

About 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile

5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile (PubChem CID 14077636) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile
PubChem CID14077636
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile
SMILESCOCOCc1cc(C#N)c(SC)nc1-c1ccccc1
InChIInChI=1S/C16H16N2O2S/c1-19-11-20-10-14-8-13(9-17)16(21-2)18-15(14)12-6-4-3-5-7-12/h3-8H,10-11H2,1-2H3
InChIKeyAMWNVXVVRIKPKN-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
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)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile (CID 14077636) is 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile is COCOCc1cc(C#N)c(SC)nc1-c1ccccc1.
What is the InChIKey of 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile?
The InChIKey is AMWNVXVVRIKPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-19-11-20-10-14-8-13(9-17)16(21-2)18-15(14)12-6-4-3-5-7-12/h3-8H,10-11H2,1-2H3.
What are the key properties of 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile?
5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile has a molecular weight of 300.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 14077636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).