3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid

C11H13NO6S — CID 79158865

IUPAC3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid
SMILESCc1ccc(OC2CS(=O)(=O)CC2O)c(C(=O)O)n1
InChIInChI=1S/C11H13NO6S/c1-6-2-3-8(10(12-6)11(14)15)18-9-5-19(16,17)4-7(9)13/h2-3,7,9,13H,4-5H2,1H3,(H,14,15)
InChIKeySYGYJSPCXNJCEA-UHFFFAOYSA-N
MW287.29 g/mol
LogP-0.38
Rot. Bonds3

About 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid

3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid (PubChem CID 79158865) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid
PubChem CID79158865
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid
SMILESCc1ccc(OC2CS(=O)(=O)CC2O)c(C(=O)O)n1
InChIInChI=1S/C11H13NO6S/c1-6-2-3-8(10(12-6)11(14)15)18-9-5-19(16,17)4-7(9)13/h2-3,7,9,13H,4-5H2,1H3,(H,14,15)
InChIKeySYGYJSPCXNJCEA-UHFFFAOYSA-N
XLogP-0.38
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol
CID 79156861
3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde
CID 79156842
3-(2-hydroxycycloheptyl)oxy-6-methylpyridine-2-carboxylic acid
CID 79156287
4-(2-methylphenoxy)-1,1-dioxothiolan-3-ol
CID 60879724
2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid
CID 82994954
6-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)oxypyridine-2-carboxylic acid
CID 79157630
4-(2,4-difluorophenoxy)-1,1-dioxothiolan-3-ol
CID 60878407
3-(cyclobutylmethoxy)-6-methylpyridine-2-carboxylic acid
CID 79157043
1-[4-fluoro-2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxyphenyl]ethanone
CID 63069387
4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 107690838
4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol
CID 60878976
6-methyl-3-(2-methylbutoxy)pyridine-2-carboxylic acid
CID 79158533

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid?
The IUPAC name of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid (CID 79158865) is 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid is Cc1ccc(OC2CS(=O)(=O)CC2O)c(C(=O)O)n1.
What is the InChIKey of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid?
The InChIKey is SYGYJSPCXNJCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-6-2-3-8(10(12-6)11(14)15)18-9-5-19(16,17)4-7(9)13/h2-3,7,9,13H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid?
3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 79158865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).