4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid

C12H16N2O3S — CID 79554802

IUPAC4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCN1CCOC(CSc2ccnc(C(=O)O)c2)C1
InChIInChI=1S/C12H16N2O3S/c1-14-4-5-17-9(7-14)8-18-10-2-3-13-11(6-10)12(15)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyMAMAZFALRZSLFQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.20
Rot. Bonds4

About 4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid

4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 79554802) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid
PubChem CID79554802
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCN1CCOC(CSc2ccnc(C(=O)O)c2)C1
InChIInChI=1S/C12H16N2O3S/c1-14-4-5-17-9(7-14)8-18-10-2-3-13-11(6-10)12(15)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyMAMAZFALRZSLFQ-UHFFFAOYSA-N
XLogP1.20
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid (CID 79554802) is 4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid is CN1CCOC(CSc2ccnc(C(=O)O)c2)C1.
What is the InChIKey of 4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is MAMAZFALRZSLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-14-4-5-17-9(7-14)8-18-10-2-3-13-11(6-10)12(15)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid?
4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79554802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).