About 1-methoxy-4-methylsulfanylbut-2-yne
1-methoxy-4-methylsulfanylbut-2-yne (PubChem CID 12677611) has the molecular formula C6H10OS
and a molecular weight of 130.21 g/mol. Its IUPAC name is 1-methoxy-4-methylsulfanylbut-2-yne.
Molecular Properties
| Compound Name | 1-methoxy-4-methylsulfanylbut-2-yne |
|---|
| PubChem CID | 12677611 |
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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 | 1-methoxy-4-methylsulfanylbut-2-yne |
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| SMILES | COCC#CCSC |
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| InChI | InChI=1S/C6H10OS/c1-7-5-3-4-6-8-2/h5-6H2,1-2H3 |
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| InChIKey | PJVXNDZZMDFOQZ-UHFFFAOYSA-N |
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| XLogP | 1.00 |
|---|
| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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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 | 1.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-methoxy-4-methylsulfanylbut-2-yne?
The IUPAC name of 1-methoxy-4-methylsulfanylbut-2-yne (CID 12677611) is 1-methoxy-4-methylsulfanylbut-2-yne.
What is the SMILES notation for 1-methoxy-4-methylsulfanylbut-2-yne?
The canonical SMILES for 1-methoxy-4-methylsulfanylbut-2-yne is COCC#CCSC.
What is the InChIKey of 1-methoxy-4-methylsulfanylbut-2-yne?
The InChIKey is PJVXNDZZMDFOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-7-5-3-4-6-8-2/h5-6H2,1-2H3.
What are the key properties of 1-methoxy-4-methylsulfanylbut-2-yne?
1-methoxy-4-methylsulfanylbut-2-yne has a molecular weight of 130.21 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylsulfanylbut-2-yne is sourced from PubChem (CID 12677611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).