6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate

C6H7O5S- — CID 21416531

IUPAC6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCC1=C(C(=O)[O-])S(=O)(=O)CCO1
InChIInChI=1S/C6H8O5S/c1-4-5(6(7)8)12(9,10)3-2-11-4/h2-3H2,1H3,(H,7,8)/p-1
InChIKeyCADWMFXAOSMONN-UHFFFAOYSA-M
MW191.18 g/mol
LogP-1.59
Rot. Bonds1

About 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate

6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate (PubChem CID 21416531) has the molecular formula C6H7O5S- and a molecular weight of 191.18 g/mol. Its IUPAC name is 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate.

Molecular Properties

Compound Name6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
PubChem CID21416531
Molecular FormulaC6H7O5S-
Molecular Weight191.18 g/mol
Exact Mass191.00
IUPAC Name6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCC1=C(C(=O)[O-])S(=O)(=O)CCO1
InChIInChI=1S/C6H8O5S/c1-4-5(6(7)8)12(9,10)3-2-11-4/h2-3H2,1H3,(H,7,8)/p-1
InChIKeyCADWMFXAOSMONN-UHFFFAOYSA-M
XLogP-1.59
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The IUPAC name of 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate (CID 21416531) is 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate.
What is the SMILES notation for 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The canonical SMILES for 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate is CC1=C(C(=O)[O-])S(=O)(=O)CCO1.
What is the InChIKey of 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The InChIKey is CADWMFXAOSMONN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O5S/c1-4-5(6(7)8)12(9,10)3-2-11-4/h2-3H2,1H3,(H,7,8)/p-1.
What are the key properties of 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate has a molecular weight of 191.18 g/mol, XLogP of -1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate is sourced from PubChem (CID 21416531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).