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

C6H10O4S — CID 22607110

IUPAC[2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate
SMILESCC(=O)OC1CSC(CO)O1
InChIInChI=1S/C6H10O4S/c1-4(8)9-5-3-11-6(2-7)10-5/h5-7H,2-3H2,1H3
InChIKeyMIOSUJKKWREBDX-UHFFFAOYSA-N
MW178.21 g/mol
LogP-0.04
Rot. Bonds2

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

[2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate (PubChem CID 22607110) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is [2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate
PubChem CID22607110
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name[2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate
SMILESCC(=O)OC1CSC(CO)O1
InChIInChI=1S/C6H10O4S/c1-4(8)9-5-3-11-6(2-7)10-5/h5-7H,2-3H2,1H3
InChIKeyMIOSUJKKWREBDX-UHFFFAOYSA-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 [2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate?
The IUPAC name of [2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate (CID 22607110) is [2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate?
The canonical SMILES for [2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate is CC(=O)OC1CSC(CO)O1.
What is the InChIKey of [2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate?
The InChIKey is MIOSUJKKWREBDX-UHFFFAOYSA-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.
What are the key properties of [2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate?
[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 [2-(hydroxymethyl)-1,3-oxathiolan-5-yl] acetate is sourced from PubChem (CID 22607110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).