(2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid

C6H8O5S — CID 10012786

IUPAC(2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid
SMILESCC(=O)O[C@H]1CS[C@@H](C(=O)O)O1
InChIInChI=1S/C6H8O5S/c1-3(7)10-4-2-12-6(11-4)5(8)9/h4,6H,2H2,1H3,(H,8,9)/t4-,6+/m1/s1
InChIKeyWRUGSNIJLUOGQF-XINAWCOVSA-N
MW192.19 g/mol
LogP0.05
Rot. Bonds2

About (2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid

(2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid (PubChem CID 10012786) has the molecular formula C6H8O5S and a molecular weight of 192.19 g/mol. Its IUPAC name is (2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid
PubChem CID10012786
Molecular FormulaC6H8O5S
Molecular Weight192.19 g/mol
Exact Mass192.01
IUPAC Name(2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid
SMILESCC(=O)O[C@H]1CS[C@@H](C(=O)O)O1
InChIInChI=1S/C6H8O5S/c1-3(7)10-4-2-12-6(11-4)5(8)9/h4,6H,2H2,1H3,(H,8,9)/t4-,6+/m1/s1
InChIKeyWRUGSNIJLUOGQF-XINAWCOVSA-N
XLogP0.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate
CID 54269499
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate
CID 59532573
(2R,5R)-5-hydroxy-1,3-oxathiolane-2-carboxylic acid
CID 10176213
[(2S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
CID 11118412
[2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate
CID 141072389
(4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 89224726
1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate
CID 121280660
(6-acetyloxy-1,4-oxathian-3-yl) butanoate
CID 163691619
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate
CID 101047070
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate
CID 101047069
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid (CID 10012786) is (2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid is CC(=O)O[C@H]1CS[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid?
The InChIKey is WRUGSNIJLUOGQF-XINAWCOVSA-N. The full InChI is InChI=1S/C6H8O5S/c1-3(7)10-4-2-12-6(11-4)5(8)9/h4,6H,2H2,1H3,(H,8,9)/t4-,6+/m1/s1.
What are the key properties of (2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid?
(2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid has a molecular weight of 192.19 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid is sourced from PubChem (CID 10012786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).