About CID 99955452
CID 99955452 (PubChem CID 99955452) has the molecular formula C21H28O2S
and a molecular weight of 344.52 g/mol.
Molecular Properties
| Compound Name | CID 99955452 |
|---|
| PubChem CID | 99955452 |
|---|
| 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+/m1/s1 |
|---|
| InChIKey | LVXICQLAEIUOJT-JZUDVXJJSA-N |
|---|
| XLogP | 4.71 |
|---|
| 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 99955452?
The IUPAC name of CID 99955452 (CID 99955452) is not available.
What is the SMILES notation for CID 99955452?
The canonical SMILES for CID 99955452 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 99955452?
The InChIKey is LVXICQLAEIUOJT-JZUDVXJJSA-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+/m1/s1.
What are the key properties of CID 99955452?
CID 99955452 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 99955452 is sourced from PubChem (CID 99955452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).