1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone

C12H15NO5S — CID 11851936

IUPAC1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(O[C@@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cn1
InChIInChI=1S/C12H15NO5S/c1-6(14)8-3-2-7(4-13-8)18-12-11(17)10(16)9(15)5-19-12/h2-4,9-12,15-17H,5H2,1H3/t9-,10+,11-,12-/m1/s1
InChIKeyWDQFQRKMOMOVSH-WRWGMCAJSA-N
MW285.32 g/mol
LogP-0.18
Rot. Bonds3

About 1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone

1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone (PubChem CID 11851936) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone
PubChem CID11851936
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(O[C@@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cn1
InChIInChI=1S/C12H15NO5S/c1-6(14)8-3-2-7(4-13-8)18-12-11(17)10(16)9(15)5-19-12/h2-4,9-12,15-17H,5H2,1H3/t9-,10+,11-,12-/m1/s1
InChIKeyWDQFQRKMOMOVSH-WRWGMCAJSA-N
XLogP-0.18
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone (CID 11851936) is 1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone is CC(=O)c1ccc(O[C@@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cn1.
What is the InChIKey of 1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone?
The InChIKey is WDQFQRKMOMOVSH-WRWGMCAJSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-6(14)8-3-2-7(4-13-8)18-12-11(17)10(16)9(15)5-19-12/h2-4,9-12,15-17H,5H2,1H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of 1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone?
1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone has a molecular weight of 285.32 g/mol, XLogP of -0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone is sourced from PubChem (CID 11851936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).