6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid

C11H13NO4S — CID 106903489

IUPAC6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESCCOC(=O)CSCc1cccc(C(=O)O)n1
InChIInChI=1S/C11H13NO4S/c1-2-16-10(13)7-17-6-8-4-3-5-9(12-8)11(14)15/h3-5H,2,6-7H2,1H3,(H,14,15)
InChIKeyJGGLPBNWBINGIF-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.58
Rot. Bonds6

About 6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid

6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid (PubChem CID 106903489) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid
PubChem CID106903489
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESCCOC(=O)CSCc1cccc(C(=O)O)n1
InChIInChI=1S/C11H13NO4S/c1-2-16-10(13)7-17-6-8-4-3-5-9(12-8)11(14)15/h3-5H,2,6-7H2,1H3,(H,14,15)
InChIKeyJGGLPBNWBINGIF-UHFFFAOYSA-N
XLogP1.58
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate
CID 3462065
6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903570
sodium;ethyl 6-(hydroxymethyl)pyridine-2-carboxylate;6-(hydroxymethyl)pyridine-2-carboxylic acid;methanol;hydroxide
CID 159405801
2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid
CID 71338221
6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 107770120
6-[(2-ethoxy-2-oxoethyl)sulfonylamino]pyridine-2-carboxylic acid
CID 63642577
6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903513
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
6-[(2-ethoxypropylamino)methyl]pyridine-2-carboxylic acid
CID 106904972
6-(hydroxymethyl)pyridine-2-carboxylic acid;hydrochloride
CID 146675255
1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid
CID 43618238
6-(fluoromethyl)pyridine-2-carboxylic acid;iridium
CID 58621414

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid (CID 106903489) is 6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid is CCOC(=O)CSCc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The InChIKey is JGGLPBNWBINGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-2-16-10(13)7-17-6-8-4-3-5-9(12-8)11(14)15/h3-5H,2,6-7H2,1H3,(H,14,15).
What are the key properties of 6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid?
6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106903489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).