About 1,3-dihydro-2,1-benzothiazole-6-thiol
1,3-dihydro-2,1-benzothiazole-6-thiol (PubChem CID 143500630) has the molecular formula C7H7NS2
and a molecular weight of 169.27 g/mol. Its IUPAC name is 1,3-dihydro-2,1-benzothiazole-6-thiol.
Molecular Properties
| Compound Name | 1,3-dihydro-2,1-benzothiazole-6-thiol |
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| PubChem CID | 143500630 |
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| Molecular Formula | C7H7NS2 |
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| Molecular Weight | 169.27 g/mol |
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| Exact Mass | 169.00 |
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| IUPAC Name | 1,3-dihydro-2,1-benzothiazole-6-thiol |
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| SMILES | Sc1ccc2c(c1)NSC2 |
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| InChI | InChI=1S/C7H7NS2/c9-6-2-1-5-4-10-8-7(5)3-6/h1-3,8-9H,4H2 |
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| InChIKey | FWMBBDOIMYINLW-UHFFFAOYSA-N |
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| XLogP | 2.55 |
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| TPSA | 12.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 169.27 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,3-dihydro-2,1-benzothiazole-6-thiol?
The IUPAC name of 1,3-dihydro-2,1-benzothiazole-6-thiol (CID 143500630) is 1,3-dihydro-2,1-benzothiazole-6-thiol.
What is the SMILES notation for 1,3-dihydro-2,1-benzothiazole-6-thiol?
The canonical SMILES for 1,3-dihydro-2,1-benzothiazole-6-thiol is Sc1ccc2c(c1)NSC2.
What is the InChIKey of 1,3-dihydro-2,1-benzothiazole-6-thiol?
The InChIKey is FWMBBDOIMYINLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS2/c9-6-2-1-5-4-10-8-7(5)3-6/h1-3,8-9H,4H2.
What are the key properties of 1,3-dihydro-2,1-benzothiazole-6-thiol?
1,3-dihydro-2,1-benzothiazole-6-thiol has a molecular weight of 169.27 g/mol, XLogP of 2.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydro-2,1-benzothiazole-6-thiol is sourced from PubChem (CID 143500630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).