About 6-propylsulfanylcyclohex-2-en-1-one
6-propylsulfanylcyclohex-2-en-1-one (PubChem CID 123673974) has the molecular formula C9H14OS
and a molecular weight of 170.28 g/mol. Its IUPAC name is 6-propylsulfanylcyclohex-2-en-1-one.
Molecular Properties
| Compound Name | 6-propylsulfanylcyclohex-2-en-1-one |
|---|
| PubChem CID | 123673974 |
|---|
| Molecular Formula | C9H14OS |
|---|
| Molecular Weight | 170.28 g/mol |
|---|
| Exact Mass | 170.08 |
|---|
| IUPAC Name | 6-propylsulfanylcyclohex-2-en-1-one |
|---|
| SMILES | CCCSC1CCC=CC1=O |
|---|
| InChI | InChI=1S/C9H14OS/c1-2-7-11-9-6-4-3-5-8(9)10/h3,5,9H,2,4,6-7H2,1H3 |
|---|
| InChIKey | SNESUZBEWCBYRJ-UHFFFAOYSA-N |
|---|
| XLogP | 2.42 |
|---|
| TPSA | 17.07 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 11 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 170.28 |
| LogP ≤ 5 | 2.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 6-propylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 6-propylsulfanylcyclohex-2-en-1-one (CID 123673974) is 6-propylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 6-propylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 6-propylsulfanylcyclohex-2-en-1-one is CCCSC1CCC=CC1=O.
What is the InChIKey of 6-propylsulfanylcyclohex-2-en-1-one?
The InChIKey is SNESUZBEWCBYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-2-7-11-9-6-4-3-5-8(9)10/h3,5,9H,2,4,6-7H2,1H3.
What are the key properties of 6-propylsulfanylcyclohex-2-en-1-one?
6-propylsulfanylcyclohex-2-en-1-one has a molecular weight of 170.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 123673974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).