5-methyl-3,6-dihydrooxathiine 2,2-dioxide

C5H8O3S — CID 11205846

IUPAC5-methyl-3,6-dihydrooxathiine 2,2-dioxide
SMILESCC1=CCS(=O)(=O)OC1
InChIInChI=1S/C5H8O3S/c1-5-2-3-9(6,7)8-4-5/h2H,3-4H2,1H3
InChIKeyQASDPRSFOKROJQ-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.29
Rot. Bonds

About 5-methyl-3,6-dihydrooxathiine 2,2-dioxide

5-methyl-3,6-dihydrooxathiine 2,2-dioxide (PubChem CID 11205846) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is 5-methyl-3,6-dihydrooxathiine 2,2-dioxide.

Molecular Properties

Compound Name5-methyl-3,6-dihydrooxathiine 2,2-dioxide
PubChem CID11205846
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name5-methyl-3,6-dihydrooxathiine 2,2-dioxide
SMILESCC1=CCS(=O)(=O)OC1
InChIInChI=1S/C5H8O3S/c1-5-2-3-9(6,7)8-4-5/h2H,3-4H2,1H3
InChIKeyQASDPRSFOKROJQ-UHFFFAOYSA-N
XLogP0.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 5-methyl-3,6-dihydrooxathiine 2,2-dioxide 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 5-methyl-3,6-dihydrooxathiine 2,2-dioxide?
The IUPAC name of 5-methyl-3,6-dihydrooxathiine 2,2-dioxide (CID 11205846) is 5-methyl-3,6-dihydrooxathiine 2,2-dioxide.
What is the SMILES notation for 5-methyl-3,6-dihydrooxathiine 2,2-dioxide?
The canonical SMILES for 5-methyl-3,6-dihydrooxathiine 2,2-dioxide is CC1=CCS(=O)(=O)OC1.
What is the InChIKey of 5-methyl-3,6-dihydrooxathiine 2,2-dioxide?
The InChIKey is QASDPRSFOKROJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-5-2-3-9(6,7)8-4-5/h2H,3-4H2,1H3.
What are the key properties of 5-methyl-3,6-dihydrooxathiine 2,2-dioxide?
5-methyl-3,6-dihydrooxathiine 2,2-dioxide has a molecular weight of 148.18 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,6-dihydrooxathiine 2,2-dioxide is sourced from PubChem (CID 11205846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).