About 1-methylthionin-1-ium chloride
1-methylthionin-1-ium chloride (PubChem CID 74069729) has the molecular formula C9H11ClS
and a molecular weight of 186.71 g/mol. Its IUPAC name is 1-methylthionin-1-ium chloride.
Molecular Properties
| Compound Name | 1-methylthionin-1-ium chloride |
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| PubChem CID | 74069729 |
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| Molecular Formula | C9H11ClS |
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| Molecular Weight | 186.71 g/mol |
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| Exact Mass | 186.03 |
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| IUPAC Name | 1-methylthionin-1-ium chloride |
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| SMILES | C[s+]1cccccccc1.[Cl-] |
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| InChI | InChI=1S/C9H11S.ClH/c1-10-8-6-4-2-3-5-7-9-10;/h2-9H,1H3;1H/q+1;/p-1 |
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| InChIKey | COIGXQNVLVFUJE-UHFFFAOYSA-M |
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| XLogP | 0.10 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 11 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 186.71 |
| LogP ≤ 5 | 0.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-methylthionin-1-ium chloride?
The IUPAC name of 1-methylthionin-1-ium chloride (CID 74069729) is 1-methylthionin-1-ium chloride.
What is the SMILES notation for 1-methylthionin-1-ium chloride?
The canonical SMILES for 1-methylthionin-1-ium chloride is C[s+]1cccccccc1.[Cl-].
What is the InChIKey of 1-methylthionin-1-ium chloride?
The InChIKey is COIGXQNVLVFUJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11S.ClH/c1-10-8-6-4-2-3-5-7-9-10;/h2-9H,1H3;1H/q+1;/p-1.
What are the key properties of 1-methylthionin-1-ium chloride?
1-methylthionin-1-ium chloride has a molecular weight of 186.71 g/mol, XLogP of 0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylthionin-1-ium chloride is sourced from PubChem (CID 74069729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).