6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid

C11H13NO4S — CID 1486219

IUPAC6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCOC(=O)[C@@H](C)Sc1ccc(C(=O)O)cn1
InChIInChI=1S/C11H13NO4S/c1-3-16-11(15)7(2)17-9-5-4-8(6-12-9)10(13)14/h4-7H,3H2,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyCIHCFXSUKGAFRF-SSDOTTSWSA-N
MW255.29 g/mol
LogP1.82
Rot. Bonds5

About 6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid

6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 1486219) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID1486219
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCOC(=O)[C@@H](C)Sc1ccc(C(=O)O)cn1
InChIInChI=1S/C11H13NO4S/c1-3-16-11(15)7(2)17-9-5-4-8(6-12-9)10(13)14/h4-7H,3H2,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyCIHCFXSUKGAFRF-SSDOTTSWSA-N
XLogP1.82
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid (CID 1486219) is 6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid is CCOC(=O)[C@@H](C)Sc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is CIHCFXSUKGAFRF-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-16-11(15)7(2)17-9-5-4-8(6-12-9)10(13)14/h4-7H,3H2,1-2H3,(H,13,14)/t7-/m1/s1.
What are the key properties of 6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid?
6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 1486219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).