About 8-bromo-3-methyl-1H-isothiochromen-4-one
8-bromo-3-methyl-1H-isothiochromen-4-one (PubChem CID 82886760) has the molecular formula C10H9BrOS
and a molecular weight of 257.15 g/mol. Its IUPAC name is 8-bromo-3-methyl-1H-isothiochromen-4-one.
Molecular Properties
| Compound Name | 8-bromo-3-methyl-1H-isothiochromen-4-one |
|---|
| PubChem CID | 82886760 |
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| Molecular Formula | C10H9BrOS |
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| Molecular Weight | 257.15 g/mol |
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| Exact Mass | 255.96 |
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| IUPAC Name | 8-bromo-3-methyl-1H-isothiochromen-4-one |
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| SMILES | CC1SCc2c(Br)cccc2C1=O |
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| InChI | InChI=1S/C10H9BrOS/c1-6-10(12)7-3-2-4-9(11)8(7)5-13-6/h2-4,6H,5H2,1H3 |
|---|
| InChIKey | ITRARVZVSIZBIT-UHFFFAOYSA-N |
|---|
| XLogP | 3.27 |
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| TPSA | 17.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 13 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 257.15 |
| LogP ≤ 5 | 3.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 8-bromo-3-methyl-1H-isothiochromen-4-one?
The IUPAC name of 8-bromo-3-methyl-1H-isothiochromen-4-one (CID 82886760) is 8-bromo-3-methyl-1H-isothiochromen-4-one.
What is the SMILES notation for 8-bromo-3-methyl-1H-isothiochromen-4-one?
The canonical SMILES for 8-bromo-3-methyl-1H-isothiochromen-4-one is CC1SCc2c(Br)cccc2C1=O.
What is the InChIKey of 8-bromo-3-methyl-1H-isothiochromen-4-one?
The InChIKey is ITRARVZVSIZBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrOS/c1-6-10(12)7-3-2-4-9(11)8(7)5-13-6/h2-4,6H,5H2,1H3.
What are the key properties of 8-bromo-3-methyl-1H-isothiochromen-4-one?
8-bromo-3-methyl-1H-isothiochromen-4-one has a molecular weight of 257.15 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-1H-isothiochromen-4-one is sourced from PubChem (CID 82886760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).