About [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate (PubChem CID 155243499) has the molecular formula C24H30ClN3O3S
and a molecular weight of 476.04 g/mol. Its IUPAC name is [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate.
Molecular Properties
| Compound Name | [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate |
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| PubChem CID | 155243499 |
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| Molecular Formula | C24H30ClN3O3S |
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| Molecular Weight | 476.04 g/mol |
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| Exact Mass | 475.17 |
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| IUPAC Name | [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate |
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| SMILES | CCSC(=O)OCO/C(=C(\c1ccc(C(C)(C)C)cc1)C1C=N1)c1c(Cl)c(C)nn1CC |
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| InChI | InChI=1S/C24H30ClN3O3S/c1-7-28-21(20(25)15(3)27-28)22(30-14-31-23(29)32-8-2)19(18-13-26-18)16-9-11-17(12-10-16)24(4,5)6/h9-13,18H,7-8,14H2,1-6H3/b22-19+ |
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| InChIKey | PRIGSXZMVWJDFK-ZBJSNUHESA-N |
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| XLogP | 6.35 |
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| TPSA | 65.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.04 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate?
The IUPAC name of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate (CID 155243499) is [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate.
What is the SMILES notation for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate?
The canonical SMILES for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate is CCSC(=O)OCO/C(=C(\c1ccc(C(C)(C)C)cc1)C1C=N1)c1c(Cl)c(C)nn1CC.
What is the InChIKey of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate?
The InChIKey is PRIGSXZMVWJDFK-ZBJSNUHESA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c1-7-28-21(20(25)15(3)27-28)22(30-14-31-23(29)32-8-2)19(18-13-26-18)16-9-11-17(12-10-16)24(4,5)6/h9-13,18H,7-8,14H2,1-6H3/b22-19+.
What are the key properties of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate?
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate has a molecular weight of 476.04 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate is sourced from PubChem (CID 155243499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).