About (4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate
(4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate (PubChem CID 174276905) has the molecular formula C19H19I2NO3S2
and a molecular weight of 627.31 g/mol. Its IUPAC name is (4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate.
Molecular Properties
| Compound Name | (4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate |
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| PubChem CID | 174276905 |
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| Molecular Formula | C19H19I2NO3S2 |
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| Molecular Weight | 627.31 g/mol |
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| Exact Mass | 626.89 |
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| IUPAC Name | (4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate |
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| SMILES | Cc1cc(C(C)C)c(I)c2c1S/C(=C(/C#N)C(=O)OCCC(C)C(=O)I)S2 |
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| InChI | InChI=1S/C19H19I2NO3S2/c1-9(2)12-7-11(4)15-16(14(12)20)27-19(26-15)13(8-22)18(24)25-6-5-10(3)17(21)23/h7,9-10H,5-6H2,1-4H3/b19-13+ |
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| InChIKey | PFOVUBZHPDZVEX-CPNJWEJPSA-N |
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| XLogP | 6.19 |
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| TPSA | 67.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.31 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate?
The IUPAC name of (4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate (CID 174276905) is (4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate.
What is the SMILES notation for (4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate?
The canonical SMILES for (4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate is Cc1cc(C(C)C)c(I)c2c1S/C(=C(/C#N)C(=O)OCCC(C)C(=O)I)S2.
What is the InChIKey of (4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate?
The InChIKey is PFOVUBZHPDZVEX-CPNJWEJPSA-N. The full InChI is InChI=1S/C19H19I2NO3S2/c1-9(2)12-7-11(4)15-16(14(12)20)27-19(26-15)13(8-22)18(24)25-6-5-10(3)17(21)23/h7,9-10H,5-6H2,1-4H3/b19-13+.
What are the key properties of (4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate?
(4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate has a molecular weight of 627.31 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-3-methyl-4-oxobutyl) (2E)-2-cyano-2-(4-iodo-7-methyl-5-propan-2-yl-1,3-benzodithiol-2-ylidene)acetate is sourced from PubChem (CID 174276905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).