2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid

C14H17NO3S — CID 79905271

IUPAC2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CCOC2(CCC2)C1
InChIInChI=1S/C14H17NO3S/c16-13(17)11-3-1-7-15-12(11)19-10-4-8-18-14(9-10)5-2-6-14/h1,3,7,10H,2,4-6,8-9H2,(H,16,17)
InChIKeyDDHJXUKHBLRSKR-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.97
Rot. Bonds3

About 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid

2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 79905271) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid
PubChem CID79905271
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CCOC2(CCC2)C1
InChIInChI=1S/C14H17NO3S/c16-13(17)11-3-1-7-15-12(11)19-10-4-8-18-14(9-10)5-2-6-14/h1,3,7,10H,2,4-6,8-9H2,(H,16,17)
InChIKeyDDHJXUKHBLRSKR-UHFFFAOYSA-N
XLogP2.97
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
CID 79904708
2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid
CID 79904505
4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
CID 115381992
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285
2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 40605283
(2-chlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79922324
3-(5-oxaspiro[3.5]nonan-8-yloxy)pyridine-4-carboxylic acid
CID 81445391
2-[(2,2-diethyloxan-4-yl)amino]pyridine-3-carboxylic acid
CID 83029239
6-oxaspiro[4.5]decan-9-yl(pyridin-2-yl)methanone
CID 79913229
2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241352
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 104590105
3-chloro-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid
CID 107063804

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid (CID 79905271) is 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1SC1CCOC2(CCC2)C1.
What is the InChIKey of 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is DDHJXUKHBLRSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-13(17)11-3-1-7-15-12(11)19-10-4-8-18-14(9-10)5-2-6-14/h1,3,7,10H,2,4-6,8-9H2,(H,16,17).
What are the key properties of 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid?
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79905271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).