About 8-isothiocyanatooct-1-ene
8-isothiocyanatooct-1-ene (PubChem CID 139797538) has the molecular formula C9H15NS
and a molecular weight of 169.29 g/mol. Its IUPAC name is 8-isothiocyanatooct-1-ene.
Molecular Properties
| Compound Name | 8-isothiocyanatooct-1-ene |
|---|
| PubChem CID | 139797538 |
|---|
| Molecular Formula | C9H15NS |
|---|
| Molecular Weight | 169.29 g/mol |
|---|
| Exact Mass | 169.09 |
|---|
| IUPAC Name | 8-isothiocyanatooct-1-ene |
|---|
| SMILES | C=CCCCCCCN=C=S |
|---|
| InChI | InChI=1S/C9H15NS/c1-2-3-4-5-6-7-8-10-9-11/h2H,1,3-8H2 |
|---|
| InChIKey | QLHHNKKNOAKZCU-UHFFFAOYSA-N |
|---|
| XLogP | 3.23 |
|---|
| TPSA | 12.36 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 11 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 169.29 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze 8-isothiocyanatooct-1-ene with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 8-isothiocyanatooct-1-ene?
The IUPAC name of 8-isothiocyanatooct-1-ene (CID 139797538) is 8-isothiocyanatooct-1-ene.
What is the SMILES notation for 8-isothiocyanatooct-1-ene?
The canonical SMILES for 8-isothiocyanatooct-1-ene is C=CCCCCCCN=C=S.
What is the InChIKey of 8-isothiocyanatooct-1-ene?
The InChIKey is QLHHNKKNOAKZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-2-3-4-5-6-7-8-10-9-11/h2H,1,3-8H2.
What are the key properties of 8-isothiocyanatooct-1-ene?
8-isothiocyanatooct-1-ene has a molecular weight of 169.29 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isothiocyanatooct-1-ene is sourced from PubChem (CID 139797538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).