About [4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone
[4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone (PubChem CID 145109302) has the molecular formula C30H35ClO3S
and a molecular weight of 511.13 g/mol. Its IUPAC name is [4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone |
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| PubChem CID | 145109302 |
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| Molecular Formula | C30H35ClO3S |
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| Molecular Weight | 511.13 g/mol |
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| Exact Mass | 510.20 |
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| IUPAC Name | [4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone |
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| SMILES | C=S(=O)(Cl)c1cc(Cc2ccc(C(=O)c3ccc(C(C)(C)CC)cc3)cc2)ccc1OC(C)CC |
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| InChI | InChI=1S/C30H35ClO3S/c1-7-21(3)34-27-18-11-23(20-28(27)35(6,31)33)19-22-9-12-24(13-10-22)29(32)25-14-16-26(17-15-25)30(4,5)8-2/h9-18,20-21H,6-8,19H2,1-5H3 |
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| InChIKey | BBMWZFJPYXFWAP-UHFFFAOYSA-N |
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| XLogP | 7.60 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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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 | 511.13 |
| LogP ≤ 5 | 7.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone?
The IUPAC name of [4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone (CID 145109302) is [4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone.
What is the SMILES notation for [4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone?
The canonical SMILES for [4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone is C=S(=O)(Cl)c1cc(Cc2ccc(C(=O)c3ccc(C(C)(C)CC)cc3)cc2)ccc1OC(C)CC.
What is the InChIKey of [4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone?
The InChIKey is BBMWZFJPYXFWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClO3S/c1-7-21(3)34-27-18-11-23(20-28(27)35(6,31)33)19-22-9-12-24(13-10-22)29(32)25-14-16-26(17-15-25)30(4,5)8-2/h9-18,20-21H,6-8,19H2,1-5H3.
What are the key properties of [4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone?
[4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone has a molecular weight of 511.13 g/mol, XLogP of 7.60, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-butan-2-yloxy-3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]phenyl]-[4-(2-methylbutan-2-yl)phenyl]methanone is sourced from PubChem (CID 145109302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).