About 2,2,5-trimethylthian-4-one
2,2,5-trimethylthian-4-one (PubChem CID 13012625) has the molecular formula C8H14OS
and a molecular weight of 158.27 g/mol. Its IUPAC name is 2,2,5-trimethylthian-4-one.
Molecular Properties
| Compound Name | 2,2,5-trimethylthian-4-one |
|---|
| PubChem CID | 13012625 |
|---|
| Molecular Formula | C8H14OS |
|---|
| Molecular Weight | 158.27 g/mol |
|---|
| Exact Mass | 158.08 |
|---|
| IUPAC Name | 2,2,5-trimethylthian-4-one |
|---|
| SMILES | CC1CSC(C)(C)CC1=O |
|---|
| InChI | InChI=1S/C8H14OS/c1-6-5-10-8(2,3)4-7(6)9/h6H,4-5H2,1-3H3 |
|---|
| InChIKey | XKWYWRTXZKYVTE-UHFFFAOYSA-N |
|---|
| XLogP | 2.11 |
|---|
| TPSA | 17.07 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 10 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 158.27 |
| LogP ≤ 5 | 2.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 2,2,5-trimethylthian-4-one?
The IUPAC name of 2,2,5-trimethylthian-4-one (CID 13012625) is 2,2,5-trimethylthian-4-one.
What is the SMILES notation for 2,2,5-trimethylthian-4-one?
The canonical SMILES for 2,2,5-trimethylthian-4-one is CC1CSC(C)(C)CC1=O.
What is the InChIKey of 2,2,5-trimethylthian-4-one?
The InChIKey is XKWYWRTXZKYVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-6-5-10-8(2,3)4-7(6)9/h6H,4-5H2,1-3H3.
What are the key properties of 2,2,5-trimethylthian-4-one?
2,2,5-trimethylthian-4-one has a molecular weight of 158.27 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethylthian-4-one is sourced from PubChem (CID 13012625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).