About 2-ethyl-5-sulfanylpentane-1,3-diol
2-ethyl-5-sulfanylpentane-1,3-diol (PubChem CID 57078966) has the molecular formula C7H16O2S
and a molecular weight of 164.27 g/mol. Its IUPAC name is 2-ethyl-5-sulfanylpentane-1,3-diol.
Molecular Properties
| Compound Name | 2-ethyl-5-sulfanylpentane-1,3-diol |
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| PubChem CID | 57078966 |
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| Molecular Formula | C7H16O2S |
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| Molecular Weight | 164.27 g/mol |
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| Exact Mass | 164.09 |
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| IUPAC Name | 2-ethyl-5-sulfanylpentane-1,3-diol |
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| SMILES | CCC(CO)C(O)CCS |
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| InChI | InChI=1S/C7H16O2S/c1-2-6(5-8)7(9)3-4-10/h6-10H,2-5H2,1H3 |
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| InChIKey | HBRWZBNIICOSLD-UHFFFAOYSA-N |
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| XLogP | 0.69 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 164.27 |
| LogP ≤ 5 | 0.69 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-ethyl-5-sulfanylpentane-1,3-diol?
The IUPAC name of 2-ethyl-5-sulfanylpentane-1,3-diol (CID 57078966) is 2-ethyl-5-sulfanylpentane-1,3-diol.
What is the SMILES notation for 2-ethyl-5-sulfanylpentane-1,3-diol?
The canonical SMILES for 2-ethyl-5-sulfanylpentane-1,3-diol is CCC(CO)C(O)CCS.
What is the InChIKey of 2-ethyl-5-sulfanylpentane-1,3-diol?
The InChIKey is HBRWZBNIICOSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-2-6(5-8)7(9)3-4-10/h6-10H,2-5H2,1H3.
What are the key properties of 2-ethyl-5-sulfanylpentane-1,3-diol?
2-ethyl-5-sulfanylpentane-1,3-diol has a molecular weight of 164.27 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-sulfanylpentane-1,3-diol is sourced from PubChem (CID 57078966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).