4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid

C15H15NO3S — CID 106493768

IUPAC4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2ccccc2c1SCC1CCCO1
InChIInChI=1S/C15H15NO3S/c17-15(18)12-8-16-13-6-2-1-5-11(13)14(12)20-9-10-4-3-7-19-10/h1-2,5-6,8,10H,3-4,7,9H2,(H,17,18)
InChIKeyGNGYPAYPLFBOHY-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.20
Rot. Bonds4

About 4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid

4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid (PubChem CID 106493768) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid
PubChem CID106493768
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2ccccc2c1SCC1CCCO1
InChIInChI=1S/C15H15NO3S/c17-15(18)12-8-16-13-6-2-1-5-11(13)14(12)20-9-10-4-3-7-19-10/h1-2,5-6,8,10H,3-4,7,9H2,(H,17,18)
InChIKeyGNGYPAYPLFBOHY-UHFFFAOYSA-N
XLogP3.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(oxolan-2-ylmethylsulfanyl)quinolin-3-yl]methanamine
CID 106494968
4-(oxolan-2-ylmethylamino)quinoline-3-carboxylic acid
CID 61339890
2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 40605283
2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241352
4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495939
6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 106493760
5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 107198873
4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid
CID 63858059
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
ethyl 4-[[(2R)-oxolan-2-yl]methylamino]quinoline-3-carboxylate
CID 94374245
3-(oxolan-2-yl)-1-quinolin-5-ylpropan-1-one
CID 115789835
3-(5-methyl-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 95737542

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid (CID 106493768) is 4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid is O=C(O)c1cnc2ccccc2c1SCC1CCCO1.
What is the InChIKey of 4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid?
The InChIKey is GNGYPAYPLFBOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c17-15(18)12-8-16-13-6-2-1-5-11(13)14(12)20-9-10-4-3-7-19-10/h1-2,5-6,8,10H,3-4,7,9H2,(H,17,18).
What are the key properties of 4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid?
4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 106493768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).