methyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate

C7H12O5S — CID 66289630

IUPACmethyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O5S/c1-12-7(9)6(8)5-2-3-13(10,11)4-5/h5-6,8H,2-4H2,1H3
InChIKeyFLEMPXAMXOHLTN-UHFFFAOYSA-N
MW208.23 g/mol
LogP-1.04
Rot. Bonds2

About methyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate

methyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate (PubChem CID 66289630) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate
PubChem CID66289630
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Namemethyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O5S/c1-12-7(9)6(8)5-2-3-13(10,11)4-5/h5-6,8H,2-4H2,1H3
InChIKeyFLEMPXAMXOHLTN-UHFFFAOYSA-N
XLogP-1.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate (CID 66289630) is methyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate is COC(=O)C(O)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate?
The InChIKey is FLEMPXAMXOHLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-12-7(9)6(8)5-2-3-13(10,11)4-5/h5-6,8H,2-4H2,1H3.
What are the key properties of methyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate?
methyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate has a molecular weight of 208.23 g/mol, XLogP of -1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate is sourced from PubChem (CID 66289630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).