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

C7H10O5S — CID 11805859

IUPACmethyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCOC(=O)C1=C(C)OCCS1(=O)=O
InChIInChI=1S/C7H10O5S/c1-5-6(7(8)11-2)13(9,10)4-3-12-5/h3-4H2,1-2H3
InChIKeyGBXPXWLBCPHZAK-UHFFFAOYSA-N
MW206.22 g/mol
LogP-0.16
Rot. Bonds1

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

methyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate (PubChem CID 11805859) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is methyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
PubChem CID11805859
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Namemethyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCOC(=O)C1=C(C)OCCS1(=O)=O
InChIInChI=1S/C7H10O5S/c1-5-6(7(8)11-2)13(9,10)4-3-12-5/h3-4H2,1-2H3
InChIKeyGBXPXWLBCPHZAK-UHFFFAOYSA-N
XLogP-0.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The IUPAC name of methyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate (CID 11805859) is methyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate is COC(=O)C1=C(C)OCCS1(=O)=O.
What is the InChIKey of methyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The InChIKey is GBXPXWLBCPHZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c1-5-6(7(8)11-2)13(9,10)4-3-12-5/h3-4H2,1-2H3.
What are the key properties of methyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
methyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate has a molecular weight of 206.22 g/mol, XLogP of -0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylate is sourced from PubChem (CID 11805859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).