1,4,7-dioxathionine

C6H6O2S — CID 172718325

IUPAC1,4,7-dioxathionine
SMILESC1=COC=CSC=CO1
InChIInChI=1S/C6H6O2S/c1-2-8-4-6-9-5-3-7-1/h1-6H
InChIKeyGDVNXPBQPSECTK-UHFFFAOYSA-N
MW142.18 g/mol
LogP2.18
Rot. Bonds

About 1,4,7-dioxathionine

1,4,7-dioxathionine (PubChem CID 172718325) has the molecular formula C6H6O2S and a molecular weight of 142.18 g/mol. Its IUPAC name is 1,4,7-dioxathionine.

Molecular Properties

Compound Name1,4,7-dioxathionine
PubChem CID172718325
Molecular FormulaC6H6O2S
Molecular Weight142.18 g/mol
Exact Mass142.01
IUPAC Name1,4,7-dioxathionine
SMILESC1=COC=CSC=CO1
InChIInChI=1S/C6H6O2S/c1-2-8-4-6-9-5-3-7-1/h1-6H
InChIKeyGDVNXPBQPSECTK-UHFFFAOYSA-N
XLogP2.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,4,7-dioxathionine 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 1,4,7-dioxathionine?
The IUPAC name of 1,4,7-dioxathionine (CID 172718325) is 1,4,7-dioxathionine.
What is the SMILES notation for 1,4,7-dioxathionine?
The canonical SMILES for 1,4,7-dioxathionine is C1=COC=CSC=CO1.
What is the InChIKey of 1,4,7-dioxathionine?
The InChIKey is GDVNXPBQPSECTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S/c1-2-8-4-6-9-5-3-7-1/h1-6H.
What are the key properties of 1,4,7-dioxathionine?
1,4,7-dioxathionine has a molecular weight of 142.18 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-dioxathionine is sourced from PubChem (CID 172718325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).