1,3-oxathian-5-one

C4H6O2S — CID 23496918

IUPAC1,3-oxathian-5-one
SMILESO=C1COCSC1
InChIInChI=1S/C4H6O2S/c5-4-1-6-3-7-2-4/h1-3H2
InChIKeySILTVWYIFSTPQG-UHFFFAOYSA-N
MW118.16 g/mol
LogP0.28
Rot. Bonds

About 1,3-oxathian-5-one

1,3-oxathian-5-one (PubChem CID 23496918) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is 1,3-oxathian-5-one.

Molecular Properties

Compound Name1,3-oxathian-5-one
PubChem CID23496918
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Name1,3-oxathian-5-one
SMILESO=C1COCSC1
InChIInChI=1S/C4H6O2S/c5-4-1-6-3-7-2-4/h1-3H2
InChIKeySILTVWYIFSTPQG-UHFFFAOYSA-N
XLogP0.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxathian-5-one?
The IUPAC name of 1,3-oxathian-5-one (CID 23496918) is 1,3-oxathian-5-one.
What is the SMILES notation for 1,3-oxathian-5-one?
The canonical SMILES for 1,3-oxathian-5-one is O=C1COCSC1.
What is the InChIKey of 1,3-oxathian-5-one?
The InChIKey is SILTVWYIFSTPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S/c5-4-1-6-3-7-2-4/h1-3H2.
What are the key properties of 1,3-oxathian-5-one?
1,3-oxathian-5-one has a molecular weight of 118.16 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxathian-5-one is sourced from PubChem (CID 23496918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).