4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid

C12H15NO3S — CID 79554128

IUPAC4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCCC2CCCO2)ccn1
InChIInChI=1S/C12H15NO3S/c14-12(15)11-8-10(3-5-13-11)17-7-4-9-2-1-6-16-9/h3,5,8-9H,1-2,4,6-7H2,(H,14,15)
InChIKeyDPQYAGRHINBWSX-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.44
Rot. Bonds5

About 4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid

4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 79554128) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
PubChem CID79554128
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCCC2CCCO2)ccn1
InChIInChI=1S/C12H15NO3S/c14-12(15)11-8-10(3-5-13-11)17-7-4-9-2-1-6-16-9/h3,5,8-9H,1-2,4,6-7H2,(H,14,15)
InChIKeyDPQYAGRHINBWSX-UHFFFAOYSA-N
XLogP2.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554802
4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
CID 114471358
4-cyclohexylsulfanylpyridine-2-carboxylic acid
CID 60872683
4-pent-3-ynylsulfanylpyridine-2-carboxylic acid
CID 104804258
4-[[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119186214
4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119182039
4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid
CID 79554139
4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfanyl]pyridine-2-carboxylic acid
CID 79554231
4-methyl-2-[2-(oxolan-2-yl)ethylsulfanyl]-1,3-thiazole-5-carboxylic acid
CID 65158383
N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 65165516
3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65161179
2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 40605283

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid (CID 79554128) is 4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid is O=C(O)c1cc(SCCC2CCCO2)ccn1.
What is the InChIKey of 4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is DPQYAGRHINBWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-12(15)11-8-10(3-5-13-11)17-7-4-9-2-1-6-16-9/h3,5,8-9H,1-2,4,6-7H2,(H,14,15).
What are the key properties of 4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid?
4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid has a molecular weight of 253.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79554128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).