3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid

C10H11NO4S — CID 105062859

IUPAC3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
SMILESCOC(=O)CCSc1cnccc1C(=O)O
InChIInChI=1S/C10H11NO4S/c1-15-9(12)3-5-16-8-6-11-4-2-7(8)10(13)14/h2,4,6H,3,5H2,1H3,(H,13,14)
InChIKeyFCHMOKQTVGEEFC-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.43
Rot. Bonds5

About 3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid

3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid (PubChem CID 105062859) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
PubChem CID105062859
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
SMILESCOC(=O)CCSc1cnccc1C(=O)O
InChIInChI=1S/C10H11NO4S/c1-15-9(12)3-5-16-8-6-11-4-2-7(8)10(13)14/h2,4,6H,3,5H2,1H3,(H,13,14)
InChIKeyFCHMOKQTVGEEFC-UHFFFAOYSA-N
XLogP1.43
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid (CID 105062859) is 3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid is COC(=O)CCSc1cnccc1C(=O)O.
What is the InChIKey of 3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is FCHMOKQTVGEEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-15-9(12)3-5-16-8-6-11-4-2-7(8)10(13)14/h2,4,6H,3,5H2,1H3,(H,13,14).
What are the key properties of 3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid?
3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 105062859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).