About CID 95564865
CID 95564865 (PubChem CID 95564865) has the molecular formula C21H28O2S
and a molecular weight of 344.52 g/mol.
Molecular Properties
| Compound Name | CID 95564865 |
|---|
| PubChem CID | 95564865 |
|---|
| Molecular Formula | C21H28O2S |
|---|
| Molecular Weight | 344.52 g/mol |
|---|
| Exact Mass | 344.18 |
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| IUPAC Name | — |
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| 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-JVRAMUTBSA-N |
|---|
| XLogP | 4.71 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | |
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| Heavy Atoms | 24 |
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| Complexity | — |
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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'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 95564865?
The IUPAC name of CID 95564865 (CID 95564865) is not available.
What is the SMILES notation for CID 95564865?
The canonical SMILES for CID 95564865 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 95564865?
The InChIKey is LVXICQLAEIUOJT-JVRAMUTBSA-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 95564865?
CID 95564865 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 95564865 is sourced from PubChem (CID 95564865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).