About 2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile
2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile (PubChem CID 157148800) has the molecular formula C32H42BrNO5S
and a molecular weight of 632.66 g/mol. Its IUPAC name is 2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile.
Molecular Properties
| Compound Name | 2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile |
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| PubChem CID | 157148800 |
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| Molecular Formula | C32H42BrNO5S |
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| Molecular Weight | 632.66 g/mol |
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| Exact Mass | 631.20 |
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| IUPAC Name | 2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile |
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| SMILES | Cc1ccc(OC(C)C)c(Br)c1.Cc1ccc(OC(C)C)c(C#N)c1.Cc1ccc(OC(C)C)c(S(C)(=O)=O)c1 |
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| InChI | InChI=1S/C11H13NO.C11H16O3S.C10H13BrO/c1-8(2)13-11-5-4-9(3)6-10(11)7-12;1-8(2)14-10-6-5-9(3)7-11(10)15(4,12)13;1-7(2)12-10-5-4-8(3)6-9(10)11/h4-6,8H,1-3H3;5-8H,1-4H3;4-7H,1-3H3 |
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| InChIKey | ALABEGBXUVZRSZ-UHFFFAOYSA-N |
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| XLogP | 8.38 |
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| TPSA | 85.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 632.66 |
| LogP ≤ 5 | 8.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile?
The IUPAC name of 2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile (CID 157148800) is 2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile is Cc1ccc(OC(C)C)c(Br)c1.Cc1ccc(OC(C)C)c(C#N)c1.Cc1ccc(OC(C)C)c(S(C)(=O)=O)c1.
What is the InChIKey of 2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile?
The InChIKey is ALABEGBXUVZRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C11H16O3S.C10H13BrO/c1-8(2)13-11-5-4-9(3)6-10(11)7-12;1-8(2)14-10-6-5-9(3)7-11(10)15(4,12)13;1-7(2)12-10-5-4-8(3)6-9(10)11/h4-6,8H,1-3H3;5-8H,1-4H3;4-7H,1-3H3.
What are the key properties of 2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile?
2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile has a molecular weight of 632.66 g/mol, XLogP of 8.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 157148800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).