3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid

C10H13NO3S — CID 63098781

IUPAC3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESCOCCSCc1cccnc1C(=O)O
InChIInChI=1S/C10H13NO3S/c1-14-5-6-15-7-8-3-2-4-11-9(8)10(12)13/h2-4H,5-7H2,1H3,(H,12,13)
InChIKeyNCKBQNSNQSLMEF-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.66
Rot. Bonds6

About 3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid

3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid (PubChem CID 63098781) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid
PubChem CID63098781
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESCOCCSCc1cccnc1C(=O)O
InChIInChI=1S/C10H13NO3S/c1-14-5-6-15-7-8-3-2-4-11-9(8)10(12)13/h2-4H,5-7H2,1H3,(H,12,13)
InChIKeyNCKBQNSNQSLMEF-UHFFFAOYSA-N
XLogP1.66
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 66104771
3-[[3-methoxypropyl(methyl)amino]methyl]pyridine-2-carboxylic acid
CID 55179540
3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid
CID 63098284
3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid
CID 55182251
acetic acid;3-ethylpyridine-2-carboxylic acid
CID 118035690
3-[[2-methoxyethyl(pentan-3-yl)amino]methyl]pyridine-2-carboxylic acid
CID 63075429
3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid
CID 63641559
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106926190
3-(methylsulfonylmethyl)pyridine-2-carboxylic acid
CID 153267401
3-[(2S)-2-amino-3-methoxy-3-oxopropyl]pyridine-2-carboxylic acid
CID 171238555
2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid
CID 105345115
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid
CID 79407875

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid (CID 63098781) is 3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid is COCCSCc1cccnc1C(=O)O.
What is the InChIKey of 3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid?
The InChIKey is NCKBQNSNQSLMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-14-5-6-15-7-8-3-2-4-11-9(8)10(12)13/h2-4H,5-7H2,1H3,(H,12,13).
What are the key properties of 3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid?
3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid has a molecular weight of 227.28 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 63098781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).