6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid

C12H15NO3S — CID 81237821

IUPAC6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid
SMILESCc1cc(SC2CCOCC2)c(C(=O)O)cn1
InChIInChI=1S/C12H15NO3S/c1-8-6-11(10(7-13-8)12(14)15)17-9-2-4-16-5-3-9/h6-7,9H,2-5H2,1H3,(H,14,15)
InChIKeyYRMRJMQSLWCIKS-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.36
Rot. Bonds3

About 6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid

6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 81237821) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid
PubChem CID81237821
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid
SMILESCc1cc(SC2CCOCC2)c(C(=O)O)cn1
InChIInChI=1S/C12H15NO3S/c1-8-6-11(10(7-13-8)12(14)15)17-9-2-4-16-5-3-9/h6-7,9H,2-5H2,1H3,(H,14,15)
InChIKeyYRMRJMQSLWCIKS-UHFFFAOYSA-N
XLogP2.36
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid (CID 81237821) is 6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid is Cc1cc(SC2CCOCC2)c(C(=O)O)cn1.
What is the InChIKey of 6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is YRMRJMQSLWCIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8-6-11(10(7-13-8)12(14)15)17-9-2-4-16-5-3-9/h6-7,9H,2-5H2,1H3,(H,14,15).
What are the key properties of 6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid?
6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 253.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(oxan-4-ylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 81237821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).