About buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate
buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate (PubChem CID 160820709) has the molecular formula C38H31F2IO3S2
and a molecular weight of 764.70 g/mol. Its IUPAC name is buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate.
Molecular Properties
| Compound Name | buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate |
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| PubChem CID | 160820709 |
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| Molecular Formula | C38H31F2IO3S2 |
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| Molecular Weight | 764.70 g/mol |
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| Exact Mass | 764.07 |
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| IUPAC Name | buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate |
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| SMILES | C#Cc1ccc(F)cc1.C=C.CC(=O)Sc1ccc(C#Cc2ccc(F)cc2)cc1.CC(=O)Sc1ccc(I)cc1.CC=C=C=O |
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| InChI | InChI=1S/C16H11FOS.C8H5F.C8H7IOS.C4H4O.C2H4/c1-12(18)19-16-10-6-14(7-11-16)3-2-13-4-8-15(17)9-5-13;1-2-7-3-5-8(9)6-4-7;1-6(10)11-8-4-2-7(9)3-5-8;1-2-3-4-5;1-2/h4-11H,1H3;1,3-6H;2-5H,1H3;2H,1H3;1-2H2 |
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| InChIKey | SFMXGDCXEJNTCC-UHFFFAOYSA-N |
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| XLogP | 9.95 |
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| TPSA | 51.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 764.70 |
| LogP ≤ 5 | 9.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate?
The IUPAC name of buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate (CID 160820709) is buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate.
What is the SMILES notation for buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate?
The canonical SMILES for buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate is C#Cc1ccc(F)cc1.C=C.CC(=O)Sc1ccc(C#Cc2ccc(F)cc2)cc1.CC(=O)Sc1ccc(I)cc1.CC=C=C=O.
What is the InChIKey of buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate?
The InChIKey is SFMXGDCXEJNTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FOS.C8H5F.C8H7IOS.C4H4O.C2H4/c1-12(18)19-16-10-6-14(7-11-16)3-2-13-4-8-15(17)9-5-13;1-2-7-3-5-8(9)6-4-7;1-6(10)11-8-4-2-7(9)3-5-8;1-2-3-4-5;1-2/h4-11H,1H3;1,3-6H;2-5H,1H3;2H,1H3;1-2H2.
What are the key properties of buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate?
buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate has a molecular weight of 764.70 g/mol, XLogP of 9.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate is sourced from PubChem (CID 160820709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).