3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid

C6H10O5S — CID 18467870

IUPAC3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid
SMILESCC1(C(=O)O)COCCS1(=O)=O
InChIInChI=1S/C6H10O5S/c1-6(5(7)8)4-11-2-3-12(6,9)10/h2-4H2,1H3,(H,7,8)
InChIKeyXENXSNFKIANPKR-UHFFFAOYSA-N
MW194.21 g/mol
LogP-0.73
Rot. Bonds1

About 3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid

3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid (PubChem CID 18467870) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid
PubChem CID18467870
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid
SMILESCC1(C(=O)O)COCCS1(=O)=O
InChIInChI=1S/C6H10O5S/c1-6(5(7)8)4-11-2-3-12(6,9)10/h2-4H2,1H3,(H,7,8)
InChIKeyXENXSNFKIANPKR-UHFFFAOYSA-N
XLogP-0.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid?
The IUPAC name of 3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid (CID 18467870) is 3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid is CC1(C(=O)O)COCCS1(=O)=O.
What is the InChIKey of 3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid?
The InChIKey is XENXSNFKIANPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-6(5(7)8)4-11-2-3-12(6,9)10/h2-4H2,1H3,(H,7,8).
What are the key properties of 3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid?
3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid has a molecular weight of 194.21 g/mol, XLogP of -0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid is sourced from PubChem (CID 18467870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).