About S-cyclohexa-1,3-dien-1-ylthiohydroxylamine
S-cyclohexa-1,3-dien-1-ylthiohydroxylamine (PubChem CID 130184026) has the molecular formula C6H9NS
and a molecular weight of 127.21 g/mol. Its IUPAC name is S-cyclohexa-1,3-dien-1-ylthiohydroxylamine.
Molecular Properties
| Compound Name | S-cyclohexa-1,3-dien-1-ylthiohydroxylamine |
|---|
| PubChem CID | 130184026 |
|---|
| Molecular Formula | C6H9NS |
|---|
| Molecular Weight | 127.21 g/mol |
|---|
| Exact Mass | 127.05 |
|---|
| IUPAC Name | S-cyclohexa-1,3-dien-1-ylthiohydroxylamine |
|---|
| SMILES | NSC1=CC=CCC1 |
|---|
| InChI | InChI=1S/C6H9NS/c7-8-6-4-2-1-3-5-6/h1-2,4H,3,5,7H2 |
|---|
| InChIKey | IIMWHOYDQVPWLW-UHFFFAOYSA-N |
|---|
| XLogP | 1.83 |
|---|
| TPSA | 26.02 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 1 |
|---|
| Heavy Atoms | 8 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 127.21 |
| LogP ≤ 5 | 1.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze S-cyclohexa-1,3-dien-1-ylthiohydroxylamine 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 S-cyclohexa-1,3-dien-1-ylthiohydroxylamine?
The IUPAC name of S-cyclohexa-1,3-dien-1-ylthiohydroxylamine (CID 130184026) is S-cyclohexa-1,3-dien-1-ylthiohydroxylamine.
What is the SMILES notation for S-cyclohexa-1,3-dien-1-ylthiohydroxylamine?
The canonical SMILES for S-cyclohexa-1,3-dien-1-ylthiohydroxylamine is NSC1=CC=CCC1.
What is the InChIKey of S-cyclohexa-1,3-dien-1-ylthiohydroxylamine?
The InChIKey is IIMWHOYDQVPWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c7-8-6-4-2-1-3-5-6/h1-2,4H,3,5,7H2.
What are the key properties of S-cyclohexa-1,3-dien-1-ylthiohydroxylamine?
S-cyclohexa-1,3-dien-1-ylthiohydroxylamine has a molecular weight of 127.21 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohexa-1,3-dien-1-ylthiohydroxylamine is sourced from PubChem (CID 130184026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).