About 4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane
4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane (PubChem CID 170792714) has the molecular formula C32H41N3O3S2
and a molecular weight of 579.83 g/mol. Its IUPAC name is 4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane.
Molecular Properties
| Compound Name | 4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane |
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| PubChem CID | 170792714 |
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| Molecular Formula | C32H41N3O3S2 |
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| Molecular Weight | 579.83 g/mol |
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| Exact Mass | 579.26 |
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| IUPAC Name | 4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane |
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| SMILES | CCN1CC2(CC(Oc3ccc(-c4ccc(C#CC(CO)n5ccnc5[C@H](C)OSC)cc4)cc3)C2)C1.CSC |
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| InChI | InChI=1S/C30H35N3O3S.C2H6S/c1-4-32-20-30(21-32)17-28(18-30)35-27-13-10-25(11-14-27)24-8-5-23(6-9-24)7-12-26(19-34)33-16-15-31-29(33)22(2)36-37-3;1-3-2/h5-6,8-11,13-16,22,26,28,34H,4,17-21H2,1-3H3;1-2H3/t22-,26?;/m0./s1 |
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| InChIKey | VIYSRGVMPGWLNN-CTELWIMWSA-N |
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| XLogP | 6.33 |
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| TPSA | 59.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.83 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane?
The IUPAC name of 4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane (CID 170792714) is 4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane.
What is the SMILES notation for 4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane?
The canonical SMILES for 4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane is CCN1CC2(CC(Oc3ccc(-c4ccc(C#CC(CO)n5ccnc5[C@H](C)OSC)cc4)cc3)C2)C1.CSC.
What is the InChIKey of 4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane?
The InChIKey is VIYSRGVMPGWLNN-CTELWIMWSA-N. The full InChI is InChI=1S/C30H35N3O3S.C2H6S/c1-4-32-20-30(21-32)17-28(18-30)35-27-13-10-25(11-14-27)24-8-5-23(6-9-24)7-12-26(19-34)33-16-15-31-29(33)22(2)36-37-3;1-3-2/h5-6,8-11,13-16,22,26,28,34H,4,17-21H2,1-3H3;1-2H3/t22-,26?;/m0./s1.
What are the key properties of 4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane?
4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane has a molecular weight of 579.83 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(2-ethyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]phenyl]-2-[2-[(1S)-1-methylsulfanyloxyethyl]imidazol-1-yl]but-3-yn-1-ol;methylsulfanylmethane is sourced from PubChem (CID 170792714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).