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

C8H14O5S — CID 66287967

IUPACmethyl 2-(1,1-dioxothian-3-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c1-13-8(10)7(9)6-3-2-4-14(11,12)5-6/h6-7,9H,2-5H2,1H3
InChIKeyYPODRYGKENIPPR-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.65
Rot. Bonds2

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

methyl 2-(1,1-dioxothian-3-yl)-2-hydroxyacetate (PubChem CID 66287967) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothian-3-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothian-3-yl)-2-hydroxyacetate
PubChem CID66287967
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Namemethyl 2-(1,1-dioxothian-3-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c1-13-8(10)7(9)6-3-2-4-14(11,12)5-6/h6-7,9H,2-5H2,1H3
InChIKeyYPODRYGKENIPPR-UHFFFAOYSA-N
XLogP-0.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.65
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-dioxothian-3-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(1,1-dioxothian-3-yl)-2-hydroxyacetate (CID 66287967) is methyl 2-(1,1-dioxothian-3-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(1,1-dioxothian-3-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(1,1-dioxothian-3-yl)-2-hydroxyacetate is COC(=O)C(O)C1CCCS(=O)(=O)C1.
What is the InChIKey of methyl 2-(1,1-dioxothian-3-yl)-2-hydroxyacetate?
The InChIKey is YPODRYGKENIPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-13-8(10)7(9)6-3-2-4-14(11,12)5-6/h6-7,9H,2-5H2,1H3.
What are the key properties of methyl 2-(1,1-dioxothian-3-yl)-2-hydroxyacetate?
methyl 2-(1,1-dioxothian-3-yl)-2-hydroxyacetate has a molecular weight of 222.26 g/mol, XLogP of -0.65, 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-dioxothian-3-yl)-2-hydroxyacetate is sourced from PubChem (CID 66287967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).