6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid

C11H13NO4S — CID 115047543

IUPAC6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C2CCS(=O)(=O)CC2)nc1
InChIInChI=1S/C11H13NO4S/c13-11(14)9-1-2-10(12-7-9)8-3-5-17(15,16)6-4-8/h1-2,7-8H,3-6H2,(H,13,14)
InChIKeyVAGVLLUTWQBFIP-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.07
Rot. Bonds2

About 6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid

6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid (PubChem CID 115047543) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid
PubChem CID115047543
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C2CCS(=O)(=O)CC2)nc1
InChIInChI=1S/C11H13NO4S/c13-11(14)9-1-2-10(12-7-9)8-3-5-17(15,16)6-4-8/h1-2,7-8H,3-6H2,(H,13,14)
InChIKeyVAGVLLUTWQBFIP-UHFFFAOYSA-N
XLogP1.07
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-cyclopentylpyridine-3-carboxylic acid
CID 82403519
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
6-cyclopropyl-N-propan-2-ylpyridine-3-carboxamide
CID 121261417
2-(1,1-dioxothian-4-yl)imidazo[1,2-a]pyridine-5-carboxylic acid
CID 117131313
5-(1,1-dioxothian-4-yl)-3-methylpyridine-2-carboxylic acid
CID 169081411
N-methyl-6-piperidin-4-ylpyridine-3-carboxamide
CID 73440684
6-(cyclopentylamino)pyridine-3-carboxylic acid
CID 1447952
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
CID 175660741
6-(5-cyclopropyl-1H-pyrazol-4-yl)pyridine-3-carboxylic acid
CID 89463703
pyridine-2,5-dicarboxylic acid
CID 158970171
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
6-(4-carboxypiperidin-1-yl)pyridine-3-carboxylic acid
CID 71212709

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid (CID 115047543) is 6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid is O=C(O)c1ccc(C2CCS(=O)(=O)CC2)nc1.
What is the InChIKey of 6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid?
The InChIKey is VAGVLLUTWQBFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(14)9-1-2-10(12-7-9)8-3-5-17(15,16)6-4-8/h1-2,7-8H,3-6H2,(H,13,14).
What are the key properties of 6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid?
6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxothian-4-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 115047543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).