1,3-oxathiane

C4H8OS — CID 542686

IUPAC1,3-oxathiane
SMILESC1COCSC1
InChIInChI=1S/C4H8OS/c1-2-5-4-6-3-1/h1-4H2
InChIKeyQVFHFKPGBODJJB-UHFFFAOYSA-N
MW104.17 g/mol
LogP1.10
Rot. Bonds

About 1,3-oxathiane

1,3-oxathiane (PubChem CID 542686) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 1,3-oxathiane.

Molecular Properties

Compound Name1,3-oxathiane
PubChem CID542686
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name1,3-oxathiane
SMILESC1COCSC1
InChIInChI=1S/C4H8OS/c1-2-5-4-6-3-1/h1-4H2
InChIKeyQVFHFKPGBODJJB-UHFFFAOYSA-N
XLogP1.10
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 ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,3-oxathiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-oxathiane?
The IUPAC name of 1,3-oxathiane (CID 542686) is 1,3-oxathiane.
What is the SMILES notation for 1,3-oxathiane?
The canonical SMILES for 1,3-oxathiane is C1COCSC1.
What is the InChIKey of 1,3-oxathiane?
The InChIKey is QVFHFKPGBODJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-2-5-4-6-3-1/h1-4H2.
What are the key properties of 1,3-oxathiane?
1,3-oxathiane has a molecular weight of 104.17 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxathiane is sourced from PubChem (CID 542686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).