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

C13H16O5S — CID 15067861

IUPAC1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccccc1O[C@@H]1SC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16O5S/c1-7(14)8-4-2-3-5-10(8)18-13-12(17)11(16)9(15)6-19-13/h2-5,9,11-13,15-17H,6H2,1H3/t9-,11+,12-,13-/m1/s1
InChIKeyUZQFOIJEFYNVGY-GWNIPJSYSA-N
MW284.33 g/mol
LogP0.42
Rot. Bonds3

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

1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone (PubChem CID 15067861) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone
PubChem CID15067861
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccccc1O[C@@H]1SC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16O5S/c1-7(14)8-4-2-3-5-10(8)18-13-12(17)11(16)9(15)6-19-13/h2-5,9,11-13,15-17H,6H2,1H3/t9-,11+,12-,13-/m1/s1
InChIKeyUZQFOIJEFYNVGY-GWNIPJSYSA-N
XLogP0.42
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol
CID 87318175
(2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxythiane-3,4,5-triol
CID 68899071
1-[2-(4-aminocyclohexyl)oxyphenyl]ethanone
CID 117051794
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
1-[2-(2-bicyclo[2.2.1]heptanyloxy)phenyl]ethanone
CID 117051795
3-(2-acetylphenoxy)pyrrolidin-2-one
CID 117051792
formaldehyde;bis(1-(2-methoxyphenyl)ethanone)
CID 174959963
1-(2-prop-1-en-2-yloxyphenyl)ethanone
CID 118199787
(2-acetylphenyl) 3-methylbut-2-enoate
CID 86069754
N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
(2-acetylphenyl) methyl carbonate
CID 14493761
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone (CID 15067861) is 1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone is CC(=O)c1ccccc1O[C@@H]1SC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone?
The InChIKey is UZQFOIJEFYNVGY-GWNIPJSYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-7(14)8-4-2-3-5-10(8)18-13-12(17)11(16)9(15)6-19-13/h2-5,9,11-13,15-17H,6H2,1H3/t9-,11+,12-,13-/m1/s1.
What are the key properties of 1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone?
1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone has a molecular weight of 284.33 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone is sourced from PubChem (CID 15067861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).