3,4-dimethyl-2,2-dioxooxathiolan-5-one

C5H8O4S — CID 21329611

IUPAC3,4-dimethyl-2,2-dioxooxathiolan-5-one
SMILESCC1C(=O)OS(=O)(=O)C1C
InChIInChI=1S/C5H8O4S/c1-3-4(2)10(7,8)9-5(3)6/h3-4H,1-2H3
InChIKeyPAMYAWAXFRCKHA-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.10
Rot. Bonds

About 3,4-dimethyl-2,2-dioxooxathiolan-5-one

3,4-dimethyl-2,2-dioxooxathiolan-5-one (PubChem CID 21329611) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is 3,4-dimethyl-2,2-dioxooxathiolan-5-one.

Molecular Properties

Compound Name3,4-dimethyl-2,2-dioxooxathiolan-5-one
PubChem CID21329611
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name3,4-dimethyl-2,2-dioxooxathiolan-5-one
SMILESCC1C(=O)OS(=O)(=O)C1C
InChIInChI=1S/C5H8O4S/c1-3-4(2)10(7,8)9-5(3)6/h3-4H,1-2H3
InChIKeyPAMYAWAXFRCKHA-UHFFFAOYSA-N
XLogP-0.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.10
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 3,4-dimethyl-2,2-dioxooxathiolan-5-one?
The IUPAC name of 3,4-dimethyl-2,2-dioxooxathiolan-5-one (CID 21329611) is 3,4-dimethyl-2,2-dioxooxathiolan-5-one.
What is the SMILES notation for 3,4-dimethyl-2,2-dioxooxathiolan-5-one?
The canonical SMILES for 3,4-dimethyl-2,2-dioxooxathiolan-5-one is CC1C(=O)OS(=O)(=O)C1C.
What is the InChIKey of 3,4-dimethyl-2,2-dioxooxathiolan-5-one?
The InChIKey is PAMYAWAXFRCKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c1-3-4(2)10(7,8)9-5(3)6/h3-4H,1-2H3.
What are the key properties of 3,4-dimethyl-2,2-dioxooxathiolan-5-one?
3,4-dimethyl-2,2-dioxooxathiolan-5-one has a molecular weight of 164.18 g/mol, XLogP of -0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,2-dioxooxathiolan-5-one is sourced from PubChem (CID 21329611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).