[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate

C6H10O4S — CID 54074231

IUPAC[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate
SMILESCC(=O)O[C@@H]1CS[C@@H](CO)O1
InChIInChI=1S/C6H10O4S/c1-4(8)9-5-3-11-6(2-7)10-5/h5-7H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyMIOSUJKKWREBDX-WDSKDSINSA-N
MW178.21 g/mol
LogP-0.04
Rot. Bonds2

About [(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate

[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate (PubChem CID 54074231) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is [(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate
PubChem CID54074231
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate
SMILESCC(=O)O[C@@H]1CS[C@@H](CO)O1
InChIInChI=1S/C6H10O4S/c1-4(8)9-5-3-11-6(2-7)10-5/h5-7H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyMIOSUJKKWREBDX-WDSKDSINSA-N
XLogP-0.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate?
The IUPAC name of [(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate (CID 54074231) is [(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate.
What is the SMILES notation for [(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate?
The canonical SMILES for [(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate is CC(=O)O[C@@H]1CS[C@@H](CO)O1.
What is the InChIKey of [(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate?
The InChIKey is MIOSUJKKWREBDX-WDSKDSINSA-N. The full InChI is InChI=1S/C6H10O4S/c1-4(8)9-5-3-11-6(2-7)10-5/h5-7H,2-3H2,1H3/t5-,6-/m0/s1.
What are the key properties of [(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate?
[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate has a molecular weight of 178.21 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate is sourced from PubChem (CID 54074231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).