methyl 2-oxo-1,4-oxathiane-3-carboxylate

C6H8O4S — CID 67507533

IUPACmethyl 2-oxo-1,4-oxathiane-3-carboxylate
SMILESCOC(=O)C1SCCOC1=O
InChIInChI=1S/C6H8O4S/c1-9-5(7)4-6(8)10-2-3-11-4/h4H,2-3H2,1H3
InChIKeyZUFXEDCAJPPTIA-UHFFFAOYSA-N
MW176.19 g/mol
LogP-0.18
Rot. Bonds1

About methyl 2-oxo-1,4-oxathiane-3-carboxylate

methyl 2-oxo-1,4-oxathiane-3-carboxylate (PubChem CID 67507533) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is methyl 2-oxo-1,4-oxathiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1,4-oxathiane-3-carboxylate
PubChem CID67507533
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Namemethyl 2-oxo-1,4-oxathiane-3-carboxylate
SMILESCOC(=O)C1SCCOC1=O
InChIInChI=1S/C6H8O4S/c1-9-5(7)4-6(8)10-2-3-11-4/h4H,2-3H2,1H3
InChIKeyZUFXEDCAJPPTIA-UHFFFAOYSA-N
XLogP-0.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-oxo-1,4-oxathiane-3-carboxylate?
The IUPAC name of methyl 2-oxo-1,4-oxathiane-3-carboxylate (CID 67507533) is methyl 2-oxo-1,4-oxathiane-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-1,4-oxathiane-3-carboxylate?
The canonical SMILES for methyl 2-oxo-1,4-oxathiane-3-carboxylate is COC(=O)C1SCCOC1=O.
What is the InChIKey of methyl 2-oxo-1,4-oxathiane-3-carboxylate?
The InChIKey is ZUFXEDCAJPPTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S/c1-9-5(7)4-6(8)10-2-3-11-4/h4H,2-3H2,1H3.
What are the key properties of methyl 2-oxo-1,4-oxathiane-3-carboxylate?
methyl 2-oxo-1,4-oxathiane-3-carboxylate has a molecular weight of 176.19 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1,4-oxathiane-3-carboxylate is sourced from PubChem (CID 67507533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).