About 3-bromo-2-methylthiochromen-4-one
3-bromo-2-methylthiochromen-4-one (PubChem CID 119090270) has the molecular formula C10H7BrOS
and a molecular weight of 255.14 g/mol. Its IUPAC name is 3-bromo-2-methylthiochromen-4-one.
Molecular Properties
| Compound Name | 3-bromo-2-methylthiochromen-4-one |
|---|
| PubChem CID | 119090270 |
|---|
| Molecular Formula | C10H7BrOS |
|---|
| Molecular Weight | 255.14 g/mol |
|---|
| Exact Mass | 253.94 |
|---|
| IUPAC Name | 3-bromo-2-methylthiochromen-4-one |
|---|
| SMILES | Cc1sc2ccccc2c(=O)c1Br |
|---|
| InChI | InChI=1S/C10H7BrOS/c1-6-9(11)10(12)7-4-2-3-5-8(7)13-6/h2-5H,1H3 |
|---|
| InChIKey | SNOXGTFMYNMBNG-UHFFFAOYSA-N |
|---|
| XLogP | 3.33 |
|---|
| TPSA | 17.07 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 13 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 255.14 |
| LogP ≤ 5 | 3.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-2-methylthiochromen-4-one?
The IUPAC name of 3-bromo-2-methylthiochromen-4-one (CID 119090270) is 3-bromo-2-methylthiochromen-4-one.
What is the SMILES notation for 3-bromo-2-methylthiochromen-4-one?
The canonical SMILES for 3-bromo-2-methylthiochromen-4-one is Cc1sc2ccccc2c(=O)c1Br.
What is the InChIKey of 3-bromo-2-methylthiochromen-4-one?
The InChIKey is SNOXGTFMYNMBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrOS/c1-6-9(11)10(12)7-4-2-3-5-8(7)13-6/h2-5H,1H3.
What are the key properties of 3-bromo-2-methylthiochromen-4-one?
3-bromo-2-methylthiochromen-4-one has a molecular weight of 255.14 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylthiochromen-4-one is sourced from PubChem (CID 119090270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).