3-methyl-2-oxooxathietan-4-one

C3H4O3S — CID 134881774

IUPAC3-methyl-2-oxooxathietan-4-one
SMILESCC1C(=O)OS1=O
InChIInChI=1S/C3H4O3S/c1-2-3(4)6-7(2)5/h2H,1H3
InChIKeyZPSUULVUQCNMIC-UHFFFAOYSA-N
MW120.13 g/mol
LogP-0.40
Rot. Bonds

About 3-methyl-2-oxooxathietan-4-one

3-methyl-2-oxooxathietan-4-one (PubChem CID 134881774) has the molecular formula C3H4O3S and a molecular weight of 120.13 g/mol. Its IUPAC name is 3-methyl-2-oxooxathietan-4-one.

Molecular Properties

Compound Name3-methyl-2-oxooxathietan-4-one
PubChem CID134881774
Molecular FormulaC3H4O3S
Molecular Weight120.13 g/mol
Exact Mass119.99
IUPAC Name3-methyl-2-oxooxathietan-4-one
SMILESCC1C(=O)OS1=O
InChIInChI=1S/C3H4O3S/c1-2-3(4)6-7(2)5/h2H,1H3
InChIKeyZPSUULVUQCNMIC-UHFFFAOYSA-N
XLogP-0.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.13
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxooxathietan-4-one?
The IUPAC name of 3-methyl-2-oxooxathietan-4-one (CID 134881774) is 3-methyl-2-oxooxathietan-4-one.
What is the SMILES notation for 3-methyl-2-oxooxathietan-4-one?
The canonical SMILES for 3-methyl-2-oxooxathietan-4-one is CC1C(=O)OS1=O.
What is the InChIKey of 3-methyl-2-oxooxathietan-4-one?
The InChIKey is ZPSUULVUQCNMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3S/c1-2-3(4)6-7(2)5/h2H,1H3.
What are the key properties of 3-methyl-2-oxooxathietan-4-one?
3-methyl-2-oxooxathietan-4-one has a molecular weight of 120.13 g/mol, XLogP of -0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxooxathietan-4-one is sourced from PubChem (CID 134881774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).