3-methyl-3,4-dihydrooxathiine 2,2-dioxide

C5H8O3S — CID 89251418

IUPAC3-methyl-3,4-dihydrooxathiine 2,2-dioxide
SMILESCC1CC=COS1(=O)=O
InChIInChI=1S/C5H8O3S/c1-5-3-2-4-8-9(5,6)7/h2,4-5H,3H2,1H3
InChIKeyLDFCBTNEOHGOEM-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.64
Rot. Bonds

About 3-methyl-3,4-dihydrooxathiine 2,2-dioxide

3-methyl-3,4-dihydrooxathiine 2,2-dioxide (PubChem CID 89251418) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is 3-methyl-3,4-dihydrooxathiine 2,2-dioxide.

Molecular Properties

Compound Name3-methyl-3,4-dihydrooxathiine 2,2-dioxide
PubChem CID89251418
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name3-methyl-3,4-dihydrooxathiine 2,2-dioxide
SMILESCC1CC=COS1(=O)=O
InChIInChI=1S/C5H8O3S/c1-5-3-2-4-8-9(5,6)7/h2,4-5H,3H2,1H3
InChIKeyLDFCBTNEOHGOEM-UHFFFAOYSA-N
XLogP0.64
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 ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4-dihydrooxathiine 2,2-dioxide?
The IUPAC name of 3-methyl-3,4-dihydrooxathiine 2,2-dioxide (CID 89251418) is 3-methyl-3,4-dihydrooxathiine 2,2-dioxide.
What is the SMILES notation for 3-methyl-3,4-dihydrooxathiine 2,2-dioxide?
The canonical SMILES for 3-methyl-3,4-dihydrooxathiine 2,2-dioxide is CC1CC=COS1(=O)=O.
What is the InChIKey of 3-methyl-3,4-dihydrooxathiine 2,2-dioxide?
The InChIKey is LDFCBTNEOHGOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-5-3-2-4-8-9(5,6)7/h2,4-5H,3H2,1H3.
What are the key properties of 3-methyl-3,4-dihydrooxathiine 2,2-dioxide?
3-methyl-3,4-dihydrooxathiine 2,2-dioxide has a molecular weight of 148.18 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4-dihydrooxathiine 2,2-dioxide is sourced from PubChem (CID 89251418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).