2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid

C15H19NO3S — CID 79904505

IUPAC2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SC2CCOC3(CCCC3)C2)c1
InChIInChI=1S/C15H19NO3S/c17-14(18)11-3-7-16-13(9-11)20-12-4-8-19-15(10-12)5-1-2-6-15/h3,7,9,12H,1-2,4-6,8,10H2,(H,17,18)
InChIKeyAOXIXNQBXBNZPS-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.36
Rot. Bonds3

About 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid

2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 79904505) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid
PubChem CID79904505
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SC2CCOC3(CCCC3)C2)c1
InChIInChI=1S/C15H19NO3S/c17-14(18)11-3-7-16-13(9-11)20-12-4-8-19-15(10-12)5-1-2-6-15/h3,7,9,12H,1-2,4-6,8,10H2,(H,17,18)
InChIKeyAOXIXNQBXBNZPS-UHFFFAOYSA-N
XLogP3.36
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid
CID 55208597
4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
CID 79904708
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid
CID 79905271
4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
CID 115381992
2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid
CID 138591006
2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid
CID 114619584
2-methyl-N-(5-oxaspiro[3.5]nonan-8-yl)pyridine-4-carboxamide
CID 166234579
4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole
CID 125420580
6-oxaspiro[4.5]decan-9-yl(pyridin-4-yl)methanone
CID 79912789
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 104590105
methyl 2-cyclopropylsulfanylpyridine-4-carboxylate
CID 163367692
4-(6-oxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904986

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid (CID 79904505) is 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(SC2CCOC3(CCCC3)C2)c1.
What is the InChIKey of 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is AOXIXNQBXBNZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14(18)11-3-7-16-13(9-11)20-12-4-8-19-15(10-12)5-1-2-6-15/h3,7,9,12H,1-2,4-6,8,10H2,(H,17,18).
What are the key properties of 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid?
2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 79904505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).