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

C13H18N2O2S — CID 54101802

IUPAC5-(methoxymethoxymethyl)-2-methylsulfanyl-6-propylpyridine-3-carbonitrile
SMILESCCCc1nc(SC)c(C#N)cc1COCOC
InChIInChI=1S/C13H18N2O2S/c1-4-5-12-11(8-17-9-16-2)6-10(7-14)13(15-12)18-3/h6H,4-5,8-9H2,1-3H3
InChIKeyNAZNQXQHKVHOIH-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.75
Rot. Bonds7

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

5-(methoxymethoxymethyl)-2-methylsulfanyl-6-propylpyridine-3-carbonitrile (PubChem CID 54101802) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(methoxymethoxymethyl)-2-methylsulfanyl-6-propylpyridine-3-carbonitrile
PubChem CID54101802
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name5-(methoxymethoxymethyl)-2-methylsulfanyl-6-propylpyridine-3-carbonitrile
SMILESCCCc1nc(SC)c(C#N)cc1COCOC
InChIInChI=1S/C13H18N2O2S/c1-4-5-12-11(8-17-9-16-2)6-10(7-14)13(15-12)18-3/h6H,4-5,8-9H2,1-3H3
InChIKeyNAZNQXQHKVHOIH-UHFFFAOYSA-N
XLogP2.75
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.75
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-propylpyridine-3-carbonitrile?
The IUPAC name of 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-propylpyridine-3-carbonitrile (CID 54101802) is 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-propylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-propylpyridine-3-carbonitrile?
The canonical SMILES for 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-propylpyridine-3-carbonitrile is CCCc1nc(SC)c(C#N)cc1COCOC.
What is the InChIKey of 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-propylpyridine-3-carbonitrile?
The InChIKey is NAZNQXQHKVHOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-5-12-11(8-17-9-16-2)6-10(7-14)13(15-12)18-3/h6H,4-5,8-9H2,1-3H3.
What are the key properties of 5-(methoxymethoxymethyl)-2-methylsulfanyl-6-propylpyridine-3-carbonitrile?
5-(methoxymethoxymethyl)-2-methylsulfanyl-6-propylpyridine-3-carbonitrile has a molecular weight of 266.37 g/mol, XLogP of 2.75, 7 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-propylpyridine-3-carbonitrile is sourced from PubChem (CID 54101802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).