About [(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium
[(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium (PubChem CID 98297811) has the molecular formula C30H29NO3PS+
and a molecular weight of 514.61 g/mol. Its IUPAC name is [(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium.
Molecular Properties
| Compound Name | [(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium |
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| PubChem CID | 98297811 |
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| Molecular Formula | C30H29NO3PS+ |
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| Molecular Weight | 514.61 g/mol |
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| Exact Mass | 514.16 |
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| IUPAC Name | [(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium |
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| SMILES | COC(=O)/C(=C(\N[C@@H](O)c1ccccc1)SC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C30H28NO3PS/c1-34-30(33)27(29(36-2)31-28(32)23-15-7-3-8-16-23)35(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22,28,32H,1-2H3/p+1/t28-/m0/s1 |
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| InChIKey | XHWVYNDNMWPEDK-NDEPHWFRSA-O |
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| XLogP | 4.97 |
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| TPSA | 58.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.61 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium?
The IUPAC name of [(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium (CID 98297811) is [(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium.
What is the SMILES notation for [(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium?
The canonical SMILES for [(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium is COC(=O)/C(=C(\N[C@@H](O)c1ccccc1)SC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium?
The InChIKey is XHWVYNDNMWPEDK-NDEPHWFRSA-O. The full InChI is InChI=1S/C30H28NO3PS/c1-34-30(33)27(29(36-2)31-28(32)23-15-7-3-8-16-23)35(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22,28,32H,1-2H3/p+1/t28-/m0/s1.
What are the key properties of [(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium?
[(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium has a molecular weight of 514.61 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium is sourced from PubChem (CID 98297811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).