2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid

C12H15NO3S — CID 43241352

IUPAC2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCC1CCCCO1
InChIInChI=1S/C12H15NO3S/c14-12(15)10-5-3-6-13-11(10)17-8-9-4-1-2-7-16-9/h3,5-6,9H,1-2,4,7-8H2,(H,14,15)
InChIKeyFRAYHILVGNBKPA-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.44
Rot. Bonds4

About 2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid

2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 43241352) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID43241352
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCC1CCCCO1
InChIInChI=1S/C12H15NO3S/c14-12(15)10-5-3-6-13-11(10)17-8-9-4-1-2-7-16-9/h3,5-6,9H,1-2,4,7-8H2,(H,14,15)
InChIKeyFRAYHILVGNBKPA-UHFFFAOYSA-N
XLogP2.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 40605283
6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 106493760
3-bromo-2-(oxolan-2-ylmethylsulfanyl)pyridine
CID 103678592
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241355
2-[[2-(oxolan-2-yl)acetyl]amino]pyridine-3-carboxylic acid
CID 65157572
4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid
CID 106493768
2-(oxolan-2-ylmethylsulfonylamino)pyridine-3-carboxylic acid
CID 63654102
3-[[(2R)-oxolan-2-yl]methylsulfanyl]pyrazin-2-amine
CID 130831521
2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
CID 62625755
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495939
4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid
CID 80556406

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid (CID 43241352) is 2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCC1CCCCO1.
What is the InChIKey of 2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is FRAYHILVGNBKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-12(15)10-5-3-6-13-11(10)17-8-9-4-1-2-7-16-9/h3,5-6,9H,1-2,4,7-8H2,(H,14,15).
What are the key properties of 2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid?
2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 253.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 43241352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).