2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid

C11H13NO3S — CID 40605283

IUPAC2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC[C@@H]1CCCO1
InChIInChI=1S/C11H13NO3S/c13-11(14)9-4-1-5-12-10(9)16-7-8-3-2-6-15-8/h1,4-5,8H,2-3,6-7H2,(H,13,14)/t8-/m0/s1
InChIKeyKRQSOKPUQSDAEO-QMMMGPOBSA-N
MW239.30 g/mol
LogP2.05
Rot. Bonds4

About 2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 40605283) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID40605283
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC[C@@H]1CCCO1
InChIInChI=1S/C11H13NO3S/c13-11(14)9-4-1-5-12-10(9)16-7-8-3-2-6-15-8/h1,4-5,8H,2-3,6-7H2,(H,13,14)/t8-/m0/s1
InChIKeyKRQSOKPUQSDAEO-QMMMGPOBSA-N
XLogP2.05
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241352
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
3-[[(2R)-oxolan-2-yl]methylsulfanyl]pyrazin-2-amine
CID 130831521
2-(oxolan-2-ylmethylsulfonylamino)pyridine-3-carboxylic acid
CID 63654102
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495939
8-(oxolan-2-ylmethylsulfanyl)quinoline
CID 5128598
2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid
CID 106496404

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 40605283) is 2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1SC[C@@H]1CCCO1.
What is the InChIKey of 2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is KRQSOKPUQSDAEO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13NO3S/c13-11(14)9-4-1-5-12-10(9)16-7-8-3-2-6-15-8/h1,4-5,8H,2-3,6-7H2,(H,13,14)/t8-/m0/s1.
What are the key properties of 2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid?
2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 40605283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).