About isothiocyanatoethyne
isothiocyanatoethyne (PubChem CID 59960033) has the molecular formula C3HNS
and a molecular weight of 83.11 g/mol. Its IUPAC name is isothiocyanatoethyne.
Molecular Properties
| Compound Name | isothiocyanatoethyne |
|---|
| PubChem CID | 59960033 |
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| Molecular Formula | C3HNS |
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| Molecular Weight | 83.11 g/mol |
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| Exact Mass | 82.98 |
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| IUPAC Name | isothiocyanatoethyne |
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| SMILES | C#CN=C=S |
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| InChI | InChI=1S/C3HNS/c1-2-4-3-5/h1H |
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| InChIKey | HEYDVZMYKWDTQO-UHFFFAOYSA-N |
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| XLogP | 0.68 |
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| TPSA | 12.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 5 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 83.11 |
| LogP ≤ 5 | 0.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of isothiocyanatoethyne?
The IUPAC name of isothiocyanatoethyne (CID 59960033) is isothiocyanatoethyne.
What is the SMILES notation for isothiocyanatoethyne?
The canonical SMILES for isothiocyanatoethyne is C#CN=C=S.
What is the InChIKey of isothiocyanatoethyne?
The InChIKey is HEYDVZMYKWDTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HNS/c1-2-4-3-5/h1H.
What are the key properties of isothiocyanatoethyne?
isothiocyanatoethyne has a molecular weight of 83.11 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanatoethyne is sourced from PubChem (CID 59960033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).