6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid

C11H12ClNO3S — CID 106493760

IUPAC6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cl)nc1SCC1CCCO1
InChIInChI=1S/C11H12ClNO3S/c12-9-4-3-8(11(14)15)10(13-9)17-6-7-2-1-5-16-7/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyVRLLNTRHDWQZJE-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.70
Rot. Bonds4

About 6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid

6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 106493760) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID106493760
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cl)nc1SCC1CCCO1
InChIInChI=1S/C11H12ClNO3S/c12-9-4-3-8(11(14)15)10(13-9)17-6-7-2-1-5-16-7/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyVRLLNTRHDWQZJE-UHFFFAOYSA-N
XLogP2.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 40605283
6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid
CID 55184363
2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241352
4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495939
6-chloro-2-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 63380171
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 107198873
6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid
CID 63380230
4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid
CID 106493768
2-chloro-5-methyl-4-(oxolan-2-ylmethylsulfanyl)pyrimidine
CID 106494855
1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone
CID 106494659
2-chloro-5-fluoro-4-(oxolan-2-ylmethylsulfanyl)pyrimidine
CID 106494885

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid (CID 106493760) is 6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(Cl)nc1SCC1CCCO1.
What is the InChIKey of 6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is VRLLNTRHDWQZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c12-9-4-3-8(11(14)15)10(13-9)17-6-7-2-1-5-16-7/h3-4,7H,1-2,5-6H2,(H,14,15).
What are the key properties of 6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid?
6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 273.74 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 106493760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).