About 1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one
1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one (PubChem CID 65167109) has the molecular formula C10H18O2S
and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one.
Molecular Properties
| Compound Name | 1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one |
|---|
| PubChem CID | 65167109 |
|---|
| Molecular Formula | C10H18O2S |
|---|
| Molecular Weight | 202.32 g/mol |
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| Exact Mass | 202.10 |
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| IUPAC Name | 1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one |
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| SMILES | CCSCC(=O)CCC1CCCO1 |
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| InChI | InChI=1S/C10H18O2S/c1-2-13-8-9(11)5-6-10-4-3-7-12-10/h10H,2-8H2,1H3 |
|---|
| InChIKey | ROMJVJJLYNMEOZ-UHFFFAOYSA-N |
|---|
| XLogP | 2.27 |
|---|
| TPSA | 26.30 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 13 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 202.32 |
| LogP ≤ 5 | 2.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one?
The IUPAC name of 1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one (CID 65167109) is 1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one is CCSCC(=O)CCC1CCCO1.
What is the InChIKey of 1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one?
The InChIKey is ROMJVJJLYNMEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-2-13-8-9(11)5-6-10-4-3-7-12-10/h10H,2-8H2,1H3.
What are the key properties of 1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one?
1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one has a molecular weight of 202.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 65167109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).