3-methyl-2,2-dioxooxathietan-4-one

C3H4O4S — CID 87530548

IUPAC3-methyl-2,2-dioxooxathietan-4-one
SMILESCC1C(=O)OS1(=O)=O
InChIInChI=1S/C3H4O4S/c1-2-3(4)7-8(2,5)6/h2H,1H3
InChIKeyQDSNABWRNQNNCW-UHFFFAOYSA-N
MW136.13 g/mol
LogP-0.74
Rot. Bonds

About 3-methyl-2,2-dioxooxathietan-4-one

3-methyl-2,2-dioxooxathietan-4-one (PubChem CID 87530548) has the molecular formula C3H4O4S and a molecular weight of 136.13 g/mol. Its IUPAC name is 3-methyl-2,2-dioxooxathietan-4-one.

Molecular Properties

Compound Name3-methyl-2,2-dioxooxathietan-4-one
PubChem CID87530548
Molecular FormulaC3H4O4S
Molecular Weight136.13 g/mol
Exact Mass135.98
IUPAC Name3-methyl-2,2-dioxooxathietan-4-one
SMILESCC1C(=O)OS1(=O)=O
InChIInChI=1S/C3H4O4S/c1-2-3(4)7-8(2,5)6/h2H,1H3
InChIKeyQDSNABWRNQNNCW-UHFFFAOYSA-N
XLogP-0.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 5-0.74
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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Related Compounds

3-Sulfopropanoate
CID 45479302
3-Sulfinopropionate
CID 74982266
1-Fluorooxy-1-oxopropane-2-sulfinate
CID 174959450
3-Methyl-2-oxooxathietan-4-one
CID 134881774
ZINC 3-sulfonatopropanoate
CID 19010651
2-Sulfonatopropanoate
CID 20696294
Disodium;2-sulfonatopropanoate
CID 20754350
2,2-Dioxooxathietan-4-one
CID 54137851
Disodium;2-sulfonatopropanoate
CID 73704586
Propylsulfonyl propanoate
CID 87128591
Ethylsulfonyl propanoate
CID 87128827
Butylsulfonyl propanoate
CID 87952158

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,2-dioxooxathietan-4-one?
The IUPAC name of 3-methyl-2,2-dioxooxathietan-4-one (CID 87530548) is 3-methyl-2,2-dioxooxathietan-4-one.
What is the SMILES notation for 3-methyl-2,2-dioxooxathietan-4-one?
The canonical SMILES for 3-methyl-2,2-dioxooxathietan-4-one is CC1C(=O)OS1(=O)=O.
What is the InChIKey of 3-methyl-2,2-dioxooxathietan-4-one?
The InChIKey is QDSNABWRNQNNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O4S/c1-2-3(4)7-8(2,5)6/h2H,1H3.
What are the key properties of 3-methyl-2,2-dioxooxathietan-4-one?
3-methyl-2,2-dioxooxathietan-4-one has a molecular weight of 136.13 g/mol, XLogP of -0.74, 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-dioxooxathietan-4-one is sourced from PubChem (CID 87530548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).