About (E)-4-methylsulfanylbut-3-en-2-one
(E)-4-methylsulfanylbut-3-en-2-one (PubChem CID 12529760) has the molecular formula C5H8OS
and a molecular weight of 116.18 g/mol. Its IUPAC name is (E)-4-methylsulfanylbut-3-en-2-one.
Molecular Properties
| Compound Name | (E)-4-methylsulfanylbut-3-en-2-one |
|---|
| PubChem CID | 12529760 |
|---|
| Molecular Formula | C5H8OS |
|---|
| Molecular Weight | 116.18 g/mol |
|---|
| Exact Mass | 116.03 |
|---|
| IUPAC Name | (E)-4-methylsulfanylbut-3-en-2-one |
|---|
| SMILES | CS/C=C/C(C)=O |
|---|
| InChI | InChI=1S/C5H8OS/c1-5(6)3-4-7-2/h3-4H,1-2H3/b4-3+ |
|---|
| InChIKey | WGVQRGYKTCKYOX-ONEGZZNKSA-N |
|---|
| XLogP | 1.45 |
|---|
| TPSA | 17.07 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 7 |
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| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 116.18 |
| LogP ≤ 5 | 1.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of (E)-4-methylsulfanylbut-3-en-2-one?
The IUPAC name of (E)-4-methylsulfanylbut-3-en-2-one (CID 12529760) is (E)-4-methylsulfanylbut-3-en-2-one.
What is the SMILES notation for (E)-4-methylsulfanylbut-3-en-2-one?
The canonical SMILES for (E)-4-methylsulfanylbut-3-en-2-one is CS/C=C/C(C)=O.
What is the InChIKey of (E)-4-methylsulfanylbut-3-en-2-one?
The InChIKey is WGVQRGYKTCKYOX-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H8OS/c1-5(6)3-4-7-2/h3-4H,1-2H3/b4-3+.
What are the key properties of (E)-4-methylsulfanylbut-3-en-2-one?
(E)-4-methylsulfanylbut-3-en-2-one has a molecular weight of 116.18 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methylsulfanylbut-3-en-2-one is sourced from PubChem (CID 12529760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).