2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid

C12H17NO5S — CID 106988349

IUPAC2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid
SMILESCOCCOCC(O)CSc1ncccc1C(=O)O
InChIInChI=1S/C12H17NO5S/c1-17-5-6-18-7-9(14)8-19-11-10(12(15)16)3-2-4-13-11/h2-4,9,14H,5-8H2,1H3,(H,15,16)
InChIKeyPTDBTNWQWMZBEJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.90
Rot. Bonds9

About 2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid

2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 106988349) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid
PubChem CID106988349
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid
SMILESCOCCOCC(O)CSc1ncccc1C(=O)O
InChIInChI=1S/C12H17NO5S/c1-17-5-6-18-7-9(14)8-19-11-10(12(15)16)3-2-4-13-11/h2-4,9,14H,5-8H2,1H3,(H,15,16)
InChIKeyPTDBTNWQWMZBEJ-UHFFFAOYSA-N
XLogP0.90
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 103177403
1-(2-methoxyethoxy)-3-pyridin-4-ylsulfanylpropan-2-ol
CID 106992491
2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid
CID 63929597
2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid
CID 165344033
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
CID 112587932
2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262223
2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid
CID 43088963
1-(4-fluorophenyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106992365
1-(2-methoxyethoxy)-3-naphthalen-2-ylsulfanylpropan-2-ol
CID 106992405
1-(1H-imidazol-2-ylsulfanyl)-3-(2-methoxyethoxy)propan-2-ol
CID 107780891
3-[2-hydroxy-3-(2-methoxyethoxy)propoxy]pyridine-4-carboxylic acid
CID 106988326
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid (CID 106988349) is 2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid is COCCOCC(O)CSc1ncccc1C(=O)O.
What is the InChIKey of 2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is PTDBTNWQWMZBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-17-5-6-18-7-9(14)8-19-11-10(12(15)16)3-2-4-13-11/h2-4,9,14H,5-8H2,1H3,(H,15,16).
What are the key properties of 2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid?
2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 106988349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).