3-methyl-1,4-oxathiane-2,6-dione

C5H6O3S — CID 3474022

IUPAC3-methyl-1,4-oxathiane-2,6-dione
SMILESCC1SCC(=O)OC1=O
InChIInChI=1S/C5H6O3S/c1-3-5(7)8-4(6)2-9-3/h3H,2H2,1H3
InChIKeyGFJOCJHFTZLPOJ-UHFFFAOYSA-N
MW146.17 g/mol
LogP0.19
Rot. Bonds

About 3-methyl-1,4-oxathiane-2,6-dione

3-methyl-1,4-oxathiane-2,6-dione (PubChem CID 3474022) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is 3-methyl-1,4-oxathiane-2,6-dione.

Molecular Properties

Compound Name3-methyl-1,4-oxathiane-2,6-dione
PubChem CID3474022
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Name3-methyl-1,4-oxathiane-2,6-dione
SMILESCC1SCC(=O)OC1=O
InChIInChI=1S/C5H6O3S/c1-3-5(7)8-4(6)2-9-3/h3H,2H2,1H3
InChIKeyGFJOCJHFTZLPOJ-UHFFFAOYSA-N
XLogP0.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-oxathiane-2,6-dione?
The IUPAC name of 3-methyl-1,4-oxathiane-2,6-dione (CID 3474022) is 3-methyl-1,4-oxathiane-2,6-dione.
What is the SMILES notation for 3-methyl-1,4-oxathiane-2,6-dione?
The canonical SMILES for 3-methyl-1,4-oxathiane-2,6-dione is CC1SCC(=O)OC1=O.
What is the InChIKey of 3-methyl-1,4-oxathiane-2,6-dione?
The InChIKey is GFJOCJHFTZLPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S/c1-3-5(7)8-4(6)2-9-3/h3H,2H2,1H3.
What are the key properties of 3-methyl-1,4-oxathiane-2,6-dione?
3-methyl-1,4-oxathiane-2,6-dione has a molecular weight of 146.17 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-oxathiane-2,6-dione is sourced from PubChem (CID 3474022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).