About bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate
bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate (PubChem CID 160952372) has the molecular formula C40H56O3S9
and a molecular weight of 873.49 g/mol. Its IUPAC name is bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate.
Molecular Properties
| Compound Name | bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate |
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| PubChem CID | 160952372 |
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| Molecular Formula | C40H56O3S9 |
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| Molecular Weight | 873.49 g/mol |
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| Exact Mass | 872.17 |
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| IUPAC Name | bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate |
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| SMILES | C=CCOC(=S)C(=C)C.C=CCOC(=S)C(=C)C.C=CCOC(=S)C=C.C=CCSC(=S)C(=C)C.C=CCSC(=S)C(=C)C.C=CCSC(=S)C=C |
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| InChI | InChI=1S/2C7H10OS.2C7H10S2.C6H8OS.C6H8S2/c2*1-4-5-8-7(9)6(2)3;2*1-4-5-9-7(8)6(2)3;1-3-5-7-6(8)4-2;1-3-5-8-6(7)4-2/h4*4H,1-2,5H2,3H3;2*3-4H,1-2,5H2 |
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| InChIKey | SVXVFKCDHZYIIV-UHFFFAOYSA-N |
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| XLogP | 13.92 |
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| TPSA | 27.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 873.49 |
| LogP ≤ 5 | 13.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate?
The IUPAC name of bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate (CID 160952372) is bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate.
What is the SMILES notation for bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate?
The canonical SMILES for bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate is C=CCOC(=S)C(=C)C.C=CCOC(=S)C(=C)C.C=CCOC(=S)C=C.C=CCSC(=S)C(=C)C.C=CCSC(=S)C(=C)C.C=CCSC(=S)C=C.
What is the InChIKey of bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate?
The InChIKey is SVXVFKCDHZYIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H10OS.2C7H10S2.C6H8OS.C6H8S2/c2*1-4-5-8-7(9)6(2)3;2*1-4-5-9-7(8)6(2)3;1-3-5-7-6(8)4-2;1-3-5-8-6(7)4-2/h4*4H,1-2,5H2,3H3;2*3-4H,1-2,5H2.
What are the key properties of bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate?
bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate has a molecular weight of 873.49 g/mol, XLogP of 13.92, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl 2-methylprop-2-enedithioate);bis(O-prop-2-enyl 2-methylprop-2-enethioate);prop-2-enyl prop-2-enedithioate;O-prop-2-enyl prop-2-enethioate is sourced from PubChem (CID 160952372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).