6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid

C14H11NO4S — CID 115478234

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Sc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H11NO4S/c16-14(17)10-2-1-3-13(15-10)20-9-4-5-11-12(8-9)19-7-6-18-11/h1-5,8H,6-7H2,(H,16,17)
InChIKeyYFBZWLNUEQXIBO-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.70
Rot. Bonds3

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid (PubChem CID 115478234) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid
PubChem CID115478234
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Sc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H11NO4S/c16-14(17)10-2-1-3-13(15-10)20-9-4-5-11-12(8-9)19-7-6-18-11/h1-5,8H,6-7H2,(H,16,17)
InChIKeyYFBZWLNUEQXIBO-UHFFFAOYSA-N
XLogP2.70
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid (CID 115478234) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(Sc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid?
The InChIKey is YFBZWLNUEQXIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-14(17)10-2-1-3-13(15-10)20-9-4-5-11-12(8-9)19-7-6-18-11/h1-5,8H,6-7H2,(H,16,17).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 115478234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).