About (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile
(Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile (PubChem CID 164763656) has the molecular formula C11H14F10N2S2
and a molecular weight of 428.36 g/mol. Its IUPAC name is (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile |
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| PubChem CID | 164763656 |
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| Molecular Formula | C11H14F10N2S2 |
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| Molecular Weight | 428.36 g/mol |
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| Exact Mass | 428.04 |
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| IUPAC Name | (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile |
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| SMILES | CC(=C(S(F)(F)(F)(F)F)S(F)(F)(F)(F)F)/C(C#N)=C(\C)N1CCCC1 |
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| InChI | InChI=1S/C11H14F10N2S2/c1-8(10(7-22)9(2)23-5-3-4-6-23)11(24(12,13,14,15)16)25(17,18,19,20)21/h3-6H2,1-2H3/b10-9+ |
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| InChIKey | JWJXITSQVXMAFD-MDZDMXLPSA-N |
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| XLogP | 7.71 |
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| TPSA | 27.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 428.36 |
| LogP ≤ 5 | 7.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile?
The IUPAC name of (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile (CID 164763656) is (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile.
What is the SMILES notation for (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile?
The canonical SMILES for (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile is CC(=C(S(F)(F)(F)(F)F)S(F)(F)(F)(F)F)/C(C#N)=C(\C)N1CCCC1.
What is the InChIKey of (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile?
The InChIKey is JWJXITSQVXMAFD-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H14F10N2S2/c1-8(10(7-22)9(2)23-5-3-4-6-23)11(24(12,13,14,15)16)25(17,18,19,20)21/h3-6H2,1-2H3/b10-9+.
What are the key properties of (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile?
(Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile has a molecular weight of 428.36 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile is sourced from PubChem (CID 164763656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).