1-(4-bromophenyl)-2-tritylsulfanylethanone

C27H21BrOS — CID 4063241

IUPAC1-(4-bromophenyl)-2-tritylsulfanylethanone
SMILESO=C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C27H21BrOS/c28-25-18-16-21(17-19-25)26(29)20-30-27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19H,20H2
InChIKeyNSPGQIDVQOMXFY-UHFFFAOYSA-N
MW473.44 g/mol
LogP7.36
Rot. Bonds7

About 1-(4-bromophenyl)-2-tritylsulfanylethanone

1-(4-bromophenyl)-2-tritylsulfanylethanone (PubChem CID 4063241) has the molecular formula C27H21BrOS and a molecular weight of 473.44 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-tritylsulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-tritylsulfanylethanone
PubChem CID4063241
Molecular FormulaC27H21BrOS
Molecular Weight473.44 g/mol
Exact Mass472.05
IUPAC Name1-(4-bromophenyl)-2-tritylsulfanylethanone
SMILESO=C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C27H21BrOS/c28-25-18-16-21(17-19-25)26(29)20-30-27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19H,20H2
InChIKeyNSPGQIDVQOMXFY-UHFFFAOYSA-N
XLogP7.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
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2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
CID 60624851
1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6411600
1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
CID 25249702
N-acetyl-2-tritylsulfanylacetamide
CID 12837901
1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione
CID 162856895
4-(4-bromophenyl)-1-phenylbutane-1,2,4-trione
CID 162997615
1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
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4-bromobenzoic acid;copper
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-tritylsulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-tritylsulfanylethanone (CID 4063241) is 1-(4-bromophenyl)-2-tritylsulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-tritylsulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-tritylsulfanylethanone is O=C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-tritylsulfanylethanone?
The InChIKey is NSPGQIDVQOMXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrOS/c28-25-18-16-21(17-19-25)26(29)20-30-27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19H,20H2.
What are the key properties of 1-(4-bromophenyl)-2-tritylsulfanylethanone?
1-(4-bromophenyl)-2-tritylsulfanylethanone has a molecular weight of 473.44 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-tritylsulfanylethanone is sourced from PubChem (CID 4063241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).