3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid

C14H17NO4S — CID 81445379

IUPAC3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1OC1CCOC2(CCSC2)C1
InChIInChI=1S/C14H17NO4S/c16-13(17)11-1-4-15-8-12(11)19-10-2-5-18-14(7-10)3-6-20-9-14/h1,4,8,10H,2-3,5-7,9H2,(H,16,17)
InChIKeyXUAPROLAVCSNFF-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.21
Rot. Bonds3

About 3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid

3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid (PubChem CID 81445379) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid
PubChem CID81445379
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1OC1CCOC2(CCSC2)C1
InChIInChI=1S/C14H17NO4S/c16-13(17)11-1-4-15-8-12(11)19-10-2-5-18-14(7-10)3-6-20-9-14/h1,4,8,10H,2-3,5-7,9H2,(H,16,17)
InChIKeyXUAPROLAVCSNFF-UHFFFAOYSA-N
XLogP2.21
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-oxaspiro[3.5]nonan-8-yloxy)pyridine-4-carboxylic acid
CID 81445391
3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)pyridine-4-carboxylic acid
CID 81439820
2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904501
4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898978
9-(2,4-dimethylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79924175
[5-chloro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79893844
9-(4-methylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79923057
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one
CID 115495256
9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 104707464
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 79905392
4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898959
3-(4-ethylcyclohexyl)oxypyridine-4-carboxylic acid
CID 81445886

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid?
The IUPAC name of 3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid (CID 81445379) is 3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid is O=C(O)c1ccncc1OC1CCOC2(CCSC2)C1.
What is the InChIKey of 3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid?
The InChIKey is XUAPROLAVCSNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-13(17)11-1-4-15-8-12(11)19-10-2-5-18-14(7-10)3-6-20-9-14/h1,4,8,10H,2-3,5-7,9H2,(H,16,17).
What are the key properties of 3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid?
3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid is sourced from PubChem (CID 81445379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).