5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid

C9H9NO2S2 — CID 102544048

IUPAC5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C2SCCS2)c1
InChIInChI=1S/C9H9NO2S2/c11-8(12)6-3-7(5-10-4-6)9-13-1-2-14-9/h3-5,9H,1-2H2,(H,11,12)
InChIKeyPDKHXLKODMUXAU-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.26
Rot. Bonds2

About 5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid

5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid (PubChem CID 102544048) has the molecular formula C9H9NO2S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid
PubChem CID102544048
Molecular FormulaC9H9NO2S2
Molecular Weight227.31 g/mol
Exact Mass227.01
IUPAC Name5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C2SCCS2)c1
InChIInChI=1S/C9H9NO2S2/c11-8(12)6-3-7(5-10-4-6)9-13-1-2-14-9/h3-5,9H,1-2H2,(H,11,12)
InChIKeyPDKHXLKODMUXAU-UHFFFAOYSA-N
XLogP2.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(thian-4-yl)pyridine-3-carboxylic acid
CID 115034062
pyridine-3,5-dicarboxylic acid;hydrochloride
CID 66910809
pyridine-3,5-dicarboxylic acid;dihydrobromide
CID 139466512
5-(oxan-2-yl)pyridine-3-carboxylic acid
CID 115025090
5-(1-methylpiperidin-3-yl)pyridine-3-carboxylic acid
CID 115032031
5-hydroxypyridine-3-carboxylic acid;hydrate
CID 139205503
5-(thiane-2-carbonylamino)pyridine-3-carboxylic acid
CID 80594022
5-cyanopyridine-3-carboxylic acid
CID 22174782
5-[(3S)-3-methylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 126422492
5-[(2S)-2-amino-1-hydroxypropan-2-yl]pyridine-3-carboxylic acid
CID 55276625
5-(3-chloroprop-1-enyl)pyridine-3-carboxylic acid
CID 169477397
5-(aminomethyl)pyridine-3-carboxylic acid;dihydrochloride
CID 139034068

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid (CID 102544048) is 5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid is O=C(O)c1cncc(C2SCCS2)c1.
What is the InChIKey of 5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid?
The InChIKey is PDKHXLKODMUXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2/c11-8(12)6-3-7(5-10-4-6)9-13-1-2-14-9/h3-5,9H,1-2H2,(H,11,12).
What are the key properties of 5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid?
5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid has a molecular weight of 227.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dithiolan-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 102544048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).