About 2-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol
2-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol (PubChem CID 122542891) has the molecular formula C29H54S4
and a molecular weight of 531.02 g/mol. Its IUPAC name is 2-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol.
Molecular Properties
| Compound Name | 2-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol |
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| PubChem CID | 122542891 |
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| Molecular Formula | C29H54S4 |
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| Molecular Weight | 531.02 g/mol |
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| Exact Mass | 530.31 |
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| IUPAC Name | 2-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol |
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| SMILES | CC(CS)C1CCCC(SCC(C)C2CCC(C)C(SC3CC(C(C)CS)CCC3C)C2)C1 |
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| InChI | InChI=1S/C29H54S4/c1-19-9-11-25(22(4)17-31)14-28(19)33-29-15-26(12-10-20(29)2)23(5)18-32-27-8-6-7-24(13-27)21(3)16-30/h19-31H,6-18H2,1-5H3 |
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| InChIKey | NQWZPUHSSSGGMG-UHFFFAOYSA-N |
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| XLogP | 9.39 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.02 |
| LogP ≤ 5 | 9.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol?
The IUPAC name of 2-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol (CID 122542891) is 2-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol.
What is the SMILES notation for 2-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol?
The canonical SMILES for 2-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol is CC(CS)C1CCCC(SCC(C)C2CCC(C)C(SC3CC(C(C)CS)CCC3C)C2)C1.
What is the InChIKey of 2-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol?
The InChIKey is NQWZPUHSSSGGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54S4/c1-19-9-11-25(22(4)17-31)14-28(19)33-29-15-26(12-10-20(29)2)23(5)18-32-27-8-6-7-24(13-27)21(3)16-30/h19-31H,6-18H2,1-5H3.
What are the key properties of 2-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol?
2-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol has a molecular weight of 531.02 g/mol, XLogP of 9.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propylsulfanyl]cyclohexyl]propane-1-thiol is sourced from PubChem (CID 122542891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).