About [6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol
[6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol (PubChem CID 90854528) has the molecular formula C30H31ClNOPS
and a molecular weight of 520.08 g/mol. Its IUPAC name is [6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol.
Molecular Properties
| Compound Name | [6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol |
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| PubChem CID | 90854528 |
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| Molecular Formula | C30H31ClNOPS |
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| Molecular Weight | 520.08 g/mol |
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| Exact Mass | 519.16 |
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| IUPAC Name | [6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol |
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| SMILES | CC(/N=C1\OCc2cc(Cl)ccc21)C1C(P(c2ccccc2)c2ccccc2)CC=CC1(C)CS |
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| InChI | InChI=1S/C30H31ClNOPS/c1-21(32-29-26-16-15-23(31)18-22(26)19-33-29)28-27(14-9-17-30(28,2)20-35)34(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-13,15-18,21,27-28,35H,14,19-20H2,1-2H3/b32-29- |
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| InChIKey | YZNOIEZVWWSDOR-OVXWJCGASA-N |
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| XLogP | 7.02 |
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| TPSA | 21.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.08 |
| LogP ≤ 5 | 7.02 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol?
The IUPAC name of [6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol (CID 90854528) is [6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol.
What is the SMILES notation for [6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol?
The canonical SMILES for [6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol is CC(/N=C1\OCc2cc(Cl)ccc21)C1C(P(c2ccccc2)c2ccccc2)CC=CC1(C)CS.
What is the InChIKey of [6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol?
The InChIKey is YZNOIEZVWWSDOR-OVXWJCGASA-N. The full InChI is InChI=1S/C30H31ClNOPS/c1-21(32-29-26-16-15-23(31)18-22(26)19-33-29)28-27(14-9-17-30(28,2)20-35)34(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-13,15-18,21,27-28,35H,14,19-20H2,1-2H3/b32-29-.
What are the key properties of [6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol?
[6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol has a molecular weight of 520.08 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[(5-chloro-3H-2-benzofuran-1-ylidene)amino]ethyl]-5-diphenylphosphanyl-1-methylcyclohex-2-en-1-yl]methanethiol is sourced from PubChem (CID 90854528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).