2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid

C11H13NO3S — CID 55208597

IUPAC2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SC2CCOCC2)c1
InChIInChI=1S/C11H13NO3S/c13-11(14)8-1-4-12-10(7-8)16-9-2-5-15-6-3-9/h1,4,7,9H,2-3,5-6H2,(H,13,14)
InChIKeyWZYBNHXJOKKUMP-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.05
Rot. Bonds3

About 2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid

2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 55208597) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid
PubChem CID55208597
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SC2CCOCC2)c1
InChIInChI=1S/C11H13NO3S/c13-11(14)8-1-4-12-10(7-8)16-9-2-5-15-6-3-9/h1,4,7,9H,2-3,5-6H2,(H,13,14)
InChIKeyWZYBNHXJOKKUMP-UHFFFAOYSA-N
XLogP2.05
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid
CID 138591006
2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid
CID 79904505
methyl 2-cyclopropylsulfanylpyridine-4-carboxylate
CID 163367692
2-(oxan-4-ylamino)pyridine-4-carboxylic acid
CID 43610330
[2-(oxan-4-ylsulfanyl)-4-pyridinyl]methanamine
CID 62996477
2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid
CID 114619584
2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid
CID 61301083
2-[(3S)-oxolan-3-yl]pyridine-4-carboxylic acid
CID 99934799
2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid
CID 61301441
2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300302
2-(oxolan-3-yloxy)pyridine-4-carboxylic acid
CID 63559237
2-[3-(oxan-4-yloxy)propylcarbamoyl]pyridine-4-carboxylic acid
CID 122055811

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid (CID 55208597) is 2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(SC2CCOCC2)c1.
What is the InChIKey of 2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is WZYBNHXJOKKUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c13-11(14)8-1-4-12-10(7-8)16-9-2-5-15-6-3-9/h1,4,7,9H,2-3,5-6H2,(H,13,14).
What are the key properties of 2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid?
2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 55208597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).