5,5-diethoxy-1,3-oxathian-2-one

C8H14O4S — CID 174747933

IUPAC5,5-diethoxy-1,3-oxathian-2-one
SMILESCCOC1(OCC)COC(=O)SC1
InChIInChI=1S/C8H14O4S/c1-3-11-8(12-4-2)5-10-7(9)13-6-8/h3-6H2,1-2H3
InChIKeyCXXVAJQICRYPIT-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.64
Rot. Bonds4

About 5,5-diethoxy-1,3-oxathian-2-one

5,5-diethoxy-1,3-oxathian-2-one (PubChem CID 174747933) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 5,5-diethoxy-1,3-oxathian-2-one.

Molecular Properties

Compound Name5,5-diethoxy-1,3-oxathian-2-one
PubChem CID174747933
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name5,5-diethoxy-1,3-oxathian-2-one
SMILESCCOC1(OCC)COC(=O)SC1
InChIInChI=1S/C8H14O4S/c1-3-11-8(12-4-2)5-10-7(9)13-6-8/h3-6H2,1-2H3
InChIKeyCXXVAJQICRYPIT-UHFFFAOYSA-N
XLogP1.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethoxy-1,3-oxathian-2-one?
The IUPAC name of 5,5-diethoxy-1,3-oxathian-2-one (CID 174747933) is 5,5-diethoxy-1,3-oxathian-2-one.
What is the SMILES notation for 5,5-diethoxy-1,3-oxathian-2-one?
The canonical SMILES for 5,5-diethoxy-1,3-oxathian-2-one is CCOC1(OCC)COC(=O)SC1.
What is the InChIKey of 5,5-diethoxy-1,3-oxathian-2-one?
The InChIKey is CXXVAJQICRYPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-3-11-8(12-4-2)5-10-7(9)13-6-8/h3-6H2,1-2H3.
What are the key properties of 5,5-diethoxy-1,3-oxathian-2-one?
5,5-diethoxy-1,3-oxathian-2-one has a molecular weight of 206.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethoxy-1,3-oxathian-2-one is sourced from PubChem (CID 174747933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).