3-methyl-2,2-dioxooxathiolan-5-one

C4H6O4S — CID 21329625

IUPAC3-methyl-2,2-dioxooxathiolan-5-one
SMILESCC1CC(=O)OS1(=O)=O
InChIInChI=1S/C4H6O4S/c1-3-2-4(5)8-9(3,6)7/h3H,2H2,1H3
InChIKeyIYROAAVOJJYXEP-UHFFFAOYSA-N
MW150.15 g/mol
LogP-0.35
Rot. Bonds

About 3-methyl-2,2-dioxooxathiolan-5-one

3-methyl-2,2-dioxooxathiolan-5-one (PubChem CID 21329625) has the molecular formula C4H6O4S and a molecular weight of 150.15 g/mol. Its IUPAC name is 3-methyl-2,2-dioxooxathiolan-5-one.

Molecular Properties

Compound Name3-methyl-2,2-dioxooxathiolan-5-one
PubChem CID21329625
Molecular FormulaC4H6O4S
Molecular Weight150.15 g/mol
Exact Mass150.00
IUPAC Name3-methyl-2,2-dioxooxathiolan-5-one
SMILESCC1CC(=O)OS1(=O)=O
InChIInChI=1S/C4H6O4S/c1-3-2-4(5)8-9(3,6)7/h3H,2H2,1H3
InChIKeyIYROAAVOJJYXEP-UHFFFAOYSA-N
XLogP-0.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2,2-dioxooxathiolan-5-one?
The IUPAC name of 3-methyl-2,2-dioxooxathiolan-5-one (CID 21329625) is 3-methyl-2,2-dioxooxathiolan-5-one.
What is the SMILES notation for 3-methyl-2,2-dioxooxathiolan-5-one?
The canonical SMILES for 3-methyl-2,2-dioxooxathiolan-5-one is CC1CC(=O)OS1(=O)=O.
What is the InChIKey of 3-methyl-2,2-dioxooxathiolan-5-one?
The InChIKey is IYROAAVOJJYXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S/c1-3-2-4(5)8-9(3,6)7/h3H,2H2,1H3.
What are the key properties of 3-methyl-2,2-dioxooxathiolan-5-one?
3-methyl-2,2-dioxooxathiolan-5-one has a molecular weight of 150.15 g/mol, XLogP of -0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,2-dioxooxathiolan-5-one is sourced from PubChem (CID 21329625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).