About 2,2-dimethyl-1,3-oxathiane 3-oxide
2,2-dimethyl-1,3-oxathiane 3-oxide (PubChem CID 20514301) has the molecular formula C6H12O2S
and a molecular weight of 148.23 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-oxathiane 3-oxide.
Molecular Properties
| Compound Name | 2,2-dimethyl-1,3-oxathiane 3-oxide |
|---|
| PubChem CID | 20514301 |
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| Molecular Formula | C6H12O2S |
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| Molecular Weight | 148.23 g/mol |
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| Exact Mass | 148.06 |
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| IUPAC Name | 2,2-dimethyl-1,3-oxathiane 3-oxide |
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| SMILES | CC1(C)OCCCS1=O |
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| InChI | InChI=1S/C6H12O2S/c1-6(2)8-4-3-5-9(6)7/h3-5H2,1-2H3 |
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| InChIKey | JOBKHYBQFUVIFF-UHFFFAOYSA-N |
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| XLogP | 0.89 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 148.23 |
| LogP ≤ 5 | 0.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 2,2-dimethyl-1,3-oxathiane 3-oxide?
The IUPAC name of 2,2-dimethyl-1,3-oxathiane 3-oxide (CID 20514301) is 2,2-dimethyl-1,3-oxathiane 3-oxide.
What is the SMILES notation for 2,2-dimethyl-1,3-oxathiane 3-oxide?
The canonical SMILES for 2,2-dimethyl-1,3-oxathiane 3-oxide is CC1(C)OCCCS1=O.
What is the InChIKey of 2,2-dimethyl-1,3-oxathiane 3-oxide?
The InChIKey is JOBKHYBQFUVIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-6(2)8-4-3-5-9(6)7/h3-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-oxathiane 3-oxide?
2,2-dimethyl-1,3-oxathiane 3-oxide has a molecular weight of 148.23 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-oxathiane 3-oxide is sourced from PubChem (CID 20514301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).