3-methyl-5H-oxathiole 2,2-dioxide

C4H6O3S — CID 3913396

IUPAC3-methyl-5H-oxathiole 2,2-dioxide
SMILESCC1=CCOS1(=O)=O
InChIInChI=1S/C4H6O3S/c1-4-2-3-7-8(4,5)6/h2H,3H2,1H3
InChIKeyLZFCNOLHIBTBSZ-UHFFFAOYSA-N
MW134.16 g/mol
LogP0.25
Rot. Bonds

About 3-methyl-5H-oxathiole 2,2-dioxide

3-methyl-5H-oxathiole 2,2-dioxide (PubChem CID 3913396) has the molecular formula C4H6O3S and a molecular weight of 134.16 g/mol. Its IUPAC name is 3-methyl-5H-oxathiole 2,2-dioxide.

Molecular Properties

Compound Name3-methyl-5H-oxathiole 2,2-dioxide
PubChem CID3913396
Molecular FormulaC4H6O3S
Molecular Weight134.16 g/mol
Exact Mass134.00
IUPAC Name3-methyl-5H-oxathiole 2,2-dioxide
SMILESCC1=CCOS1(=O)=O
InChIInChI=1S/C4H6O3S/c1-4-2-3-7-8(4,5)6/h2H,3H2,1H3
InChIKeyLZFCNOLHIBTBSZ-UHFFFAOYSA-N
XLogP0.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 50.25
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-5H-oxathiole 2,2-dioxide?
The IUPAC name of 3-methyl-5H-oxathiole 2,2-dioxide (CID 3913396) is 3-methyl-5H-oxathiole 2,2-dioxide.
What is the SMILES notation for 3-methyl-5H-oxathiole 2,2-dioxide?
The canonical SMILES for 3-methyl-5H-oxathiole 2,2-dioxide is CC1=CCOS1(=O)=O.
What is the InChIKey of 3-methyl-5H-oxathiole 2,2-dioxide?
The InChIKey is LZFCNOLHIBTBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3S/c1-4-2-3-7-8(4,5)6/h2H,3H2,1H3.
What are the key properties of 3-methyl-5H-oxathiole 2,2-dioxide?
3-methyl-5H-oxathiole 2,2-dioxide has a molecular weight of 134.16 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5H-oxathiole 2,2-dioxide is sourced from PubChem (CID 3913396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).