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

C6H8O5S — CID 11805546

IUPAC(2S,5S)-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-/m0/s1
InChIKeyWRUGSNIJLUOGQF-NJGYIYPDSA-N
MW192.19 g/mol
LogP0.05
Rot. Bonds2

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

(2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid (PubChem CID 11805546) has the molecular formula C6H8O5S and a molecular weight of 192.19 g/mol. Its IUPAC name is (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid
PubChem CID11805546
Molecular FormulaC6H8O5S
Molecular Weight192.19 g/mol
Exact Mass192.01
IUPAC Name(2S,5S)-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-/m0/s1
InChIKeyWRUGSNIJLUOGQF-NJGYIYPDSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid (CID 11805546) is (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid?
The canonical SMILES for (2S,5S)-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,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid?
The InChIKey is WRUGSNIJLUOGQF-NJGYIYPDSA-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-/m0/s1.
What are the key properties of (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid?
(2S,5S)-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,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid is sourced from PubChem (CID 11805546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).