[(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate

C7H12O5S — CID 91522681

IUPAC[(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O5S/c1-3(9)12-7-6(11)5(10)4(2-8)13-7/h4-8,10-11H,2H2,1H3/t4-,5+,6+,7?/m0/s1
InChIKeyIKLAQYSWAUFKAH-CUWOBHIPSA-N
MW208.23 g/mol
LogP-1.29
Rot. Bonds2

About [(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate

[(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate (PubChem CID 91522681) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is [(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate
PubChem CID91522681
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name[(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O5S/c1-3(9)12-7-6(11)5(10)4(2-8)13-7/h4-8,10-11H,2H2,1H3/t4-,5+,6+,7?/m0/s1
InChIKeyIKLAQYSWAUFKAH-CUWOBHIPSA-N
XLogP-1.29
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-thio-alpha-l-arabinofuranoside
CID 22212527
[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate
CID 10560371
[3-Fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate
CID 85185907
[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
CID 118119154
[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
CID 118119336
[(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate
CID 15538301
[(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate
CID 91141452
ethyl 3-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734011
ethyl 3,4-di-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734029
ethyl 3,4-di-O-acetyl-2-thio-beta-d-fructofuranoside
CID 129734034
ethyl 3-O-acetyl-2-thio-beta-d-fructofuranoside
CID 129734036
ethyl 3,4,6-tri-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734038

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate?
The IUPAC name of [(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate (CID 91522681) is [(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate.
What is the SMILES notation for [(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate?
The canonical SMILES for [(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate is CC(=O)OC1S[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate?
The InChIKey is IKLAQYSWAUFKAH-CUWOBHIPSA-N. The full InChI is InChI=1S/C7H12O5S/c1-3(9)12-7-6(11)5(10)4(2-8)13-7/h4-8,10-11H,2H2,1H3/t4-,5+,6+,7?/m0/s1.
What are the key properties of [(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate?
[(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate has a molecular weight of 208.23 g/mol, XLogP of -1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate is sourced from PubChem (CID 91522681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).