6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid

C10H11NO4S — CID 43617633

IUPAC6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
SMILESCOC(=O)CCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C10H11NO4S/c1-15-9(12)4-5-16-8-3-2-7(6-11-8)10(13)14/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyANXBPBZWMFNULJ-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.43
Rot. Bonds5

About 6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid

6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 43617633) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
PubChem CID43617633
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
SMILESCOC(=O)CCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C10H11NO4S/c1-15-9(12)4-5-16-8-3-2-7(6-11-8)10(13)14/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyANXBPBZWMFNULJ-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 6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid (CID 43617633) is 6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid is COC(=O)CCSc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is ANXBPBZWMFNULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-15-9(12)4-5-16-8-3-2-7(6-11-8)10(13)14/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of 6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid?
6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-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 6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 43617633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).