About 4-(2-fluoroethyl)heptane-1,7-dithiol
4-(2-fluoroethyl)heptane-1,7-dithiol (PubChem CID 59655628) has the molecular formula C9H19FS2
and a molecular weight of 210.38 g/mol. Its IUPAC name is 4-(2-fluoroethyl)heptane-1,7-dithiol.
Molecular Properties
| Compound Name | 4-(2-fluoroethyl)heptane-1,7-dithiol |
|---|
| PubChem CID | 59655628 |
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| Molecular Formula | C9H19FS2 |
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| Molecular Weight | 210.38 g/mol |
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| Exact Mass | 210.09 |
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| IUPAC Name | 4-(2-fluoroethyl)heptane-1,7-dithiol |
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| SMILES | FCCC(CCCS)CCCS |
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| InChI | InChI=1S/C9H19FS2/c10-6-5-9(3-1-7-11)4-2-8-12/h9,11-12H,1-8H2 |
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| InChIKey | RVOGJZRYSFHJNI-UHFFFAOYSA-N |
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| XLogP | 3.38 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 12 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 210.38 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(2-fluoroethyl)heptane-1,7-dithiol?
The IUPAC name of 4-(2-fluoroethyl)heptane-1,7-dithiol (CID 59655628) is 4-(2-fluoroethyl)heptane-1,7-dithiol.
What is the SMILES notation for 4-(2-fluoroethyl)heptane-1,7-dithiol?
The canonical SMILES for 4-(2-fluoroethyl)heptane-1,7-dithiol is FCCC(CCCS)CCCS.
What is the InChIKey of 4-(2-fluoroethyl)heptane-1,7-dithiol?
The InChIKey is RVOGJZRYSFHJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FS2/c10-6-5-9(3-1-7-11)4-2-8-12/h9,11-12H,1-8H2.
What are the key properties of 4-(2-fluoroethyl)heptane-1,7-dithiol?
4-(2-fluoroethyl)heptane-1,7-dithiol has a molecular weight of 210.38 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)heptane-1,7-dithiol is sourced from PubChem (CID 59655628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).