About 3-chloro-4-methylsulfanylbutan-2-one
3-chloro-4-methylsulfanylbutan-2-one (PubChem CID 58721887) has the molecular formula C5H9ClOS
and a molecular weight of 152.65 g/mol. Its IUPAC name is 3-chloro-4-methylsulfanylbutan-2-one.
Molecular Properties
| Compound Name | 3-chloro-4-methylsulfanylbutan-2-one |
|---|
| PubChem CID | 58721887 |
|---|
| Molecular Formula | C5H9ClOS |
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| Molecular Weight | 152.65 g/mol |
|---|
| Exact Mass | 152.01 |
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| IUPAC Name | 3-chloro-4-methylsulfanylbutan-2-one |
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| SMILES | CSCC(Cl)C(C)=O |
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| InChI | InChI=1S/C5H9ClOS/c1-4(7)5(6)3-8-2/h5H,3H2,1-2H3 |
|---|
| InChIKey | NSTWSEMAWVLWLX-UHFFFAOYSA-N |
|---|
| XLogP | 1.55 |
|---|
| 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 | 3 |
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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 | 152.65 |
| LogP ≤ 5 | 1.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-4-methylsulfanylbutan-2-one?
The IUPAC name of 3-chloro-4-methylsulfanylbutan-2-one (CID 58721887) is 3-chloro-4-methylsulfanylbutan-2-one.
What is the SMILES notation for 3-chloro-4-methylsulfanylbutan-2-one?
The canonical SMILES for 3-chloro-4-methylsulfanylbutan-2-one is CSCC(Cl)C(C)=O.
What is the InChIKey of 3-chloro-4-methylsulfanylbutan-2-one?
The InChIKey is NSTWSEMAWVLWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClOS/c1-4(7)5(6)3-8-2/h5H,3H2,1-2H3.
What are the key properties of 3-chloro-4-methylsulfanylbutan-2-one?
3-chloro-4-methylsulfanylbutan-2-one has a molecular weight of 152.65 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylsulfanylbutan-2-one is sourced from PubChem (CID 58721887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).