1,4-oxathiane

C4H8OS — CID 27596

IUPAC1,4-oxathiane
SMILESC1CSCCO1
InChIInChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2
InChIKeyJBYHSSAVUBIJMK-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.75
Rot. Bonds

About 1,4-oxathiane

1,4-oxathiane (PubChem CID 27596) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 1,4-oxathiane.

Molecular Properties

Compound Name1,4-oxathiane
PubChem CID27596
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name1,4-oxathiane
SMILESC1CSCCO1
InChIInChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2
InChIKeyJBYHSSAVUBIJMK-UHFFFAOYSA-N
XLogP0.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-oxathiane?
The IUPAC name of 1,4-oxathiane (CID 27596) is 1,4-oxathiane.
What is the SMILES notation for 1,4-oxathiane?
The canonical SMILES for 1,4-oxathiane is C1CSCCO1.
What is the InChIKey of 1,4-oxathiane?
The InChIKey is JBYHSSAVUBIJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2.
What are the key properties of 1,4-oxathiane?
1,4-oxathiane has a molecular weight of 104.17 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathiane is sourced from PubChem (CID 27596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).