About (1-methylthian-1-ium-4-yl) acetate iodide
(1-methylthian-1-ium-4-yl) acetate iodide (PubChem CID 3042006) has the molecular formula C8H15IO2S
and a molecular weight of 302.18 g/mol. Its IUPAC name is (1-methylthian-1-ium-4-yl) acetate iodide.
Molecular Properties
| Compound Name | (1-methylthian-1-ium-4-yl) acetate iodide |
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| PubChem CID | 3042006 |
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| Molecular Formula | C8H15IO2S |
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| Molecular Weight | 302.18 g/mol |
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| Exact Mass | 301.98 |
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| IUPAC Name | (1-methylthian-1-ium-4-yl) acetate iodide |
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| SMILES | CC(=O)OC1CC[S+](C)CC1.[I-] |
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| InChI | InChI=1S/C8H15O2S.HI/c1-7(9)10-8-3-5-11(2)6-4-8;/h8H,3-6H2,1-2H3;1H/q+1;/p-1 |
|---|
| InChIKey | LRYLPVAMUKDXOQ-UHFFFAOYSA-M |
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| XLogP | -2.04 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 1 |
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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 | 302.18 |
| LogP ≤ 5 | -2.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1-methylthian-1-ium-4-yl) acetate iodide?
The IUPAC name of (1-methylthian-1-ium-4-yl) acetate iodide (CID 3042006) is (1-methylthian-1-ium-4-yl) acetate iodide.
What is the SMILES notation for (1-methylthian-1-ium-4-yl) acetate iodide?
The canonical SMILES for (1-methylthian-1-ium-4-yl) acetate iodide is CC(=O)OC1CC[S+](C)CC1.[I-].
What is the InChIKey of (1-methylthian-1-ium-4-yl) acetate iodide?
The InChIKey is LRYLPVAMUKDXOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15O2S.HI/c1-7(9)10-8-3-5-11(2)6-4-8;/h8H,3-6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1-methylthian-1-ium-4-yl) acetate iodide?
(1-methylthian-1-ium-4-yl) acetate iodide has a molecular weight of 302.18 g/mol, XLogP of -2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylthian-1-ium-4-yl) acetate iodide is sourced from PubChem (CID 3042006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).