About CID 95564867
CID 95564867 (PubChem CID 95564867) has the molecular formula C21H28O2S
and a molecular weight of 344.52 g/mol.
Molecular Properties
| Compound Name | CID 95564867 |
|---|
| PubChem CID | 95564867 |
|---|
| Molecular Formula | C21H28O2S |
|---|
| Molecular Weight | 344.52 g/mol |
|---|
| Exact Mass | 344.18 |
|---|
| IUPAC Name | — |
|---|
| SMILES | S=C1O[C@]2(C[C@@H]3CC[C@H]4CC[C@@H]2[C@H]43)[C@@]2(C[C@@H]3CC[C@H]4CC[C@H]2[C@H]43)O1 |
|---|
| InChI | InChI=1S/C21H28O2S/c24-19-22-20(9-13-3-1-11-5-7-15(20)17(11)13)21(23-19)10-14-4-2-12-6-8-16(21)18(12)14/h11-18H,1-10H2/t11-,12-,13-,14-,15-,16+,17+,18+,20-,21-/m0/s1 |
|---|
| InChIKey | LVXICQLAEIUOJT-NCJAPSHSSA-N |
|---|
| XLogP | 4.71 |
|---|
| TPSA | 18.46 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 24 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 344.52 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze CID 95564867 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 CID 95564867?
The IUPAC name of CID 95564867 (CID 95564867) is not available.
What is the SMILES notation for CID 95564867?
The canonical SMILES for CID 95564867 is S=C1O[C@]2(C[C@@H]3CC[C@H]4CC[C@@H]2[C@H]43)[C@@]2(C[C@@H]3CC[C@H]4CC[C@H]2[C@H]43)O1.
What is the InChIKey of CID 95564867?
The InChIKey is LVXICQLAEIUOJT-NCJAPSHSSA-N. The full InChI is InChI=1S/C21H28O2S/c24-19-22-20(9-13-3-1-11-5-7-15(20)17(11)13)21(23-19)10-14-4-2-12-6-8-16(21)18(12)14/h11-18H,1-10H2/t11-,12-,13-,14-,15-,16+,17+,18+,20-,21-/m0/s1.
What are the key properties of CID 95564867?
CID 95564867 has a molecular weight of 344.52 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 95564867 is sourced from PubChem (CID 95564867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).