About (3R,5R)-3,5-dimethylthiolan-2-one
(3R,5R)-3,5-dimethylthiolan-2-one (PubChem CID 13249647) has the molecular formula C6H10OS
and a molecular weight of 130.21 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethylthiolan-2-one.
Molecular Properties
| Compound Name | (3R,5R)-3,5-dimethylthiolan-2-one |
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| PubChem CID | 13249647 |
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| Molecular Formula | C6H10OS |
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| Molecular Weight | 130.21 g/mol |
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| Exact Mass | 130.05 |
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| IUPAC Name | (3R,5R)-3,5-dimethylthiolan-2-one |
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| SMILES | C[C@@H]1C[C@@H](C)C(=O)S1 |
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| InChI | InChI=1S/C6H10OS/c1-4-3-5(2)8-6(4)7/h4-5H,3H2,1-2H3/t4-,5-/m1/s1 |
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| InChIKey | XYGJBPIUIUEBNN-RFZPGFLSSA-N |
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| XLogP | 1.67 |
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| TPSA | 17.07 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 | 8 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 130.21 |
| LogP ≤ 5 | 1.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3R,5R)-3,5-dimethylthiolan-2-one?
The IUPAC name of (3R,5R)-3,5-dimethylthiolan-2-one (CID 13249647) is (3R,5R)-3,5-dimethylthiolan-2-one.
What is the SMILES notation for (3R,5R)-3,5-dimethylthiolan-2-one?
The canonical SMILES for (3R,5R)-3,5-dimethylthiolan-2-one is C[C@@H]1C[C@@H](C)C(=O)S1.
What is the InChIKey of (3R,5R)-3,5-dimethylthiolan-2-one?
The InChIKey is XYGJBPIUIUEBNN-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H10OS/c1-4-3-5(2)8-6(4)7/h4-5H,3H2,1-2H3/t4-,5-/m1/s1.
What are the key properties of (3R,5R)-3,5-dimethylthiolan-2-one?
(3R,5R)-3,5-dimethylthiolan-2-one has a molecular weight of 130.21 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dimethylthiolan-2-one is sourced from PubChem (CID 13249647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).