1,4-oxathian-3-yl 2-oxoacetate

C6H8O4S — CID 89393968

IUPAC1,4-oxathian-3-yl 2-oxoacetate
SMILESO=CC(=O)OC1COCCS1
InChIInChI=1S/C6H8O4S/c7-3-5(8)10-6-4-9-1-2-11-6/h3,6H,1-2,4H2
InChIKeyCZIASWVEGGAFIE-UHFFFAOYSA-N
MW176.19 g/mol
LogP-0.18
Rot. Bonds2

About 1,4-oxathian-3-yl 2-oxoacetate

1,4-oxathian-3-yl 2-oxoacetate (PubChem CID 89393968) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is 1,4-oxathian-3-yl 2-oxoacetate.

Molecular Properties

Compound Name1,4-oxathian-3-yl 2-oxoacetate
PubChem CID89393968
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name1,4-oxathian-3-yl 2-oxoacetate
SMILESO=CC(=O)OC1COCCS1
InChIInChI=1S/C6H8O4S/c7-3-5(8)10-6-4-9-1-2-11-6/h3,6H,1-2,4H2
InChIKeyCZIASWVEGGAFIE-UHFFFAOYSA-N
XLogP-0.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-oxathian-3-yl 2-oxoacetate?
The IUPAC name of 1,4-oxathian-3-yl 2-oxoacetate (CID 89393968) is 1,4-oxathian-3-yl 2-oxoacetate.
What is the SMILES notation for 1,4-oxathian-3-yl 2-oxoacetate?
The canonical SMILES for 1,4-oxathian-3-yl 2-oxoacetate is O=CC(=O)OC1COCCS1.
What is the InChIKey of 1,4-oxathian-3-yl 2-oxoacetate?
The InChIKey is CZIASWVEGGAFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S/c7-3-5(8)10-6-4-9-1-2-11-6/h3,6H,1-2,4H2.
What are the key properties of 1,4-oxathian-3-yl 2-oxoacetate?
1,4-oxathian-3-yl 2-oxoacetate has a molecular weight of 176.19 g/mol, XLogP of -0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathian-3-yl 2-oxoacetate is sourced from PubChem (CID 89393968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).