2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid

C12H17NO4S — CID 103177403

IUPAC2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESCOCCCOCCSc1ncccc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-16-6-3-7-17-8-9-18-11-10(12(14)15)4-2-5-13-11/h2,4-5H,3,6-9H2,1H3,(H,14,15)
InChIKeyFVBJGKKNNZDYHT-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.92
Rot. Bonds9

About 2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid

2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 103177403) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid
PubChem CID103177403
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESCOCCCOCCSc1ncccc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-16-6-3-7-17-8-9-18-11-10(12(14)15)4-2-5-13-11/h2,4-5H,3,6-9H2,1H3,(H,14,15)
InChIKeyFVBJGKKNNZDYHT-UHFFFAOYSA-N
XLogP1.92
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
CID 112587932
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191
2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid
CID 106988349
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
CID 43240998
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
CID 62625755
2-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 24691069
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
methyl 2-(2-hydroxyethylsulfanyl)pyridine-3-carboxylate
CID 60722786
2-(3-methoxypropylsulfanyl)pyridine-3-carboximidamide
CID 63856837
2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 82889436

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid (CID 103177403) is 2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid is COCCCOCCSc1ncccc1C(=O)O.
What is the InChIKey of 2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is FVBJGKKNNZDYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-16-6-3-7-17-8-9-18-11-10(12(14)15)4-2-5-13-11/h2,4-5H,3,6-9H2,1H3,(H,14,15).
What are the key properties of 2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid?
2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 103177403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).