About but-1-yne-1,4-dithiol
but-1-yne-1,4-dithiol (PubChem CID 23549433) has the molecular formula C4H6S2
and a molecular weight of 118.23 g/mol. Its IUPAC name is but-1-yne-1,4-dithiol.
Molecular Properties
| Compound Name | but-1-yne-1,4-dithiol |
|---|
| PubChem CID | 23549433 |
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| Molecular Formula | C4H6S2 |
|---|
| Molecular Weight | 118.23 g/mol |
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| Exact Mass | 117.99 |
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| IUPAC Name | but-1-yne-1,4-dithiol |
|---|
| SMILES | SC#CCCS |
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| InChI | InChI=1S/C4H6S2/c5-3-1-2-4-6/h5-6H,1,3H2 |
|---|
| InChIKey | KVSAODGMQIVXRB-UHFFFAOYSA-N |
|---|
| XLogP | 1.20 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 6 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 118.23 |
| LogP ≤ 5 | 1.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of but-1-yne-1,4-dithiol?
The IUPAC name of but-1-yne-1,4-dithiol (CID 23549433) is but-1-yne-1,4-dithiol.
What is the SMILES notation for but-1-yne-1,4-dithiol?
The canonical SMILES for but-1-yne-1,4-dithiol is SC#CCCS.
What is the InChIKey of but-1-yne-1,4-dithiol?
The InChIKey is KVSAODGMQIVXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6S2/c5-3-1-2-4-6/h5-6H,1,3H2.
What are the key properties of but-1-yne-1,4-dithiol?
but-1-yne-1,4-dithiol has a molecular weight of 118.23 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne-1,4-dithiol is sourced from PubChem (CID 23549433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).