About [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride
[3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride (PubChem CID 157407092) has the molecular formula C26H36ClN3O2S4
and a molecular weight of 586.31 g/mol. Its IUPAC name is [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride.
Molecular Properties
| Compound Name | [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride |
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| PubChem CID | 157407092 |
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| Molecular Formula | C26H36ClN3O2S4 |
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| Molecular Weight | 586.31 g/mol |
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| Exact Mass | 585.14 |
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| IUPAC Name | [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride |
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| SMILES | Cc1c(SCCCS)ccnc1CO.Cc1c(SCCCSCc2ccccn2)ccnc1CO.Cl |
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| InChI | InChI=1S/C16H20N2OS2.C10H15NOS2.ClH/c1-13-15(11-19)18-8-6-16(13)21-10-4-9-20-12-14-5-2-3-7-17-14;1-8-9(7-12)11-4-3-10(8)14-6-2-5-13;/h2-3,5-8,19H,4,9-12H2,1H3;3-4,12-13H,2,5-7H2,1H3;1H |
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| InChIKey | BNVOSETUDKEVFP-UHFFFAOYSA-N |
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| XLogP | 6.41 |
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| TPSA | 79.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.31 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride?
The IUPAC name of [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride (CID 157407092) is [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride.
What is the SMILES notation for [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride?
The canonical SMILES for [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride is Cc1c(SCCCS)ccnc1CO.Cc1c(SCCCSCc2ccccn2)ccnc1CO.Cl.
What is the InChIKey of [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride?
The InChIKey is BNVOSETUDKEVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2.C10H15NOS2.ClH/c1-13-15(11-19)18-8-6-16(13)21-10-4-9-20-12-14-5-2-3-7-17-14;1-8-9(7-12)11-4-3-10(8)14-6-2-5-13;/h2-3,5-8,19H,4,9-12H2,1H3;3-4,12-13H,2,5-7H2,1H3;1H.
What are the key properties of [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride?
[3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride has a molecular weight of 586.31 g/mol, XLogP of 6.41, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride is sourced from PubChem (CID 157407092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).