About trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one
trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one (PubChem CID 10377343) has the molecular formula C15H20OS
and a molecular weight of 248.39 g/mol. Its IUPAC name is trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one.
Molecular Properties
| Compound Name | trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one |
|---|
| PubChem CID | 10377343 |
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| Molecular Formula | C15H20OS |
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| Molecular Weight | 248.39 g/mol |
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| Exact Mass | 248.12 |
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| IUPAC Name | trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one |
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| SMILES | C[C@H]1CCCCC(=O)[C@H]1CSc1ccccc1 |
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| InChI | InChI=1S/C15H20OS/c1-12-7-5-6-10-15(16)14(12)11-17-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3/t12-,14-/m0/s1 |
|---|
| InChIKey | WPDAZALPOKSFDE-JSGCOSHPSA-N |
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| XLogP | 4.17 |
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| TPSA | 17.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 17 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 248.39 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one?
The IUPAC name of trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one (CID 10377343) is trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one.
What is the SMILES notation for trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one?
The canonical SMILES for trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one is C[C@H]1CCCCC(=O)[C@H]1CSc1ccccc1.
What is the InChIKey of trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one?
The InChIKey is WPDAZALPOKSFDE-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H20OS/c1-12-7-5-6-10-15(16)14(12)11-17-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3/t12-,14-/m0/s1.
What are the key properties of trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one?
trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one has a molecular weight of 248.39 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one is sourced from PubChem (CID 10377343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).