2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid

C11H15NO3S — CID 65364374

IUPAC2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCOCSc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C11H15NO3S/c1-4-15-6-16-10-9(11(13)14)7(2)5-8(3)12-10/h5H,4,6H2,1-3H3,(H,13,14)
InChIKeyDOMITIXXENOILD-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.48
Rot. Bonds5

About 2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid

2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 65364374) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID65364374
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCOCSc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C11H15NO3S/c1-4-15-6-16-10-9(11(13)14)7(2)5-8(3)12-10/h5H,4,6H2,1-3H3,(H,13,14)
InChIKeyDOMITIXXENOILD-UHFFFAOYSA-N
XLogP2.48
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60676413
4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 106449560
2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63653201
2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 45305801
4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 60704995
2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 81105842
4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 61492732
2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
CID 103177424
4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid
CID 61359522
2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 79681818
2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 55061386
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 60675395

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (CID 65364374) is 2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is CCOCSc1nc(C)cc(C)c1C(=O)O.
What is the InChIKey of 2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is DOMITIXXENOILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-4-15-6-16-10-9(11(13)14)7(2)5-8(3)12-10/h5H,4,6H2,1-3H3,(H,13,14).
What are the key properties of 2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 241.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 65364374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).