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

C15H13NO4S — CID 115479221

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13NO4S/c17-15(18)14-10(2-1-5-16-14)9-21-11-3-4-12-13(8-11)20-7-6-19-12/h1-5,8H,6-7,9H2,(H,17,18)
InChIKeyRWIYDWIATJAFMO-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.84
Rot. Bonds4

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

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid (PubChem CID 115479221) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid
PubChem CID115479221
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13NO4S/c17-15(18)14-10(2-1-5-16-14)9-21-11-3-4-12-13(8-11)20-7-6-19-12/h1-5,8H,6-7,9H2,(H,17,18)
InChIKeyRWIYDWIATJAFMO-UHFFFAOYSA-N
XLogP2.84
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine
CID 78918860
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-methylpyridin-2-amine
CID 115478990
[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478827
6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
CID 78906295
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43416927
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629946
3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 63099818
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylic acid
CID 82089170
3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63381907
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-pyridinyl]methanamine
CID 115478681
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[phenyl(pyridin-2-yl)methyl]acetamide
CID 43008375
3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63099626

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid (CID 115479221) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid is O=C(O)c1ncccc1CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid?
The InChIKey is RWIYDWIATJAFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15(18)14-10(2-1-5-16-14)9-21-11-3-4-12-13(8-11)20-7-6-19-12/h1-5,8H,6-7,9H2,(H,17,18).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 115479221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).