1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one

C21H25BrOS — CID 4122511

IUPAC1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one
SMILESCc1c(C)c(C)c(CSCCC(=O)c2ccc(Br)cc2)c(C)c1C
InChIInChI=1S/C21H25BrOS/c1-13-14(2)16(4)20(17(5)15(13)3)12-24-11-10-21(23)18-6-8-19(22)9-7-18/h6-9H,10-12H2,1-5H3
InChIKeyBRTKSSGZJNJXQN-UHFFFAOYSA-N
MW405.40 g/mol
LogP6.50
Rot. Bonds6

About 1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one

1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one (PubChem CID 4122511) has the molecular formula C21H25BrOS and a molecular weight of 405.40 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one
PubChem CID4122511
Molecular FormulaC21H25BrOS
Molecular Weight405.40 g/mol
Exact Mass404.08
IUPAC Name1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one
SMILESCc1c(C)c(C)c(CSCCC(=O)c2ccc(Br)cc2)c(C)c1C
InChIInChI=1S/C21H25BrOS/c1-13-14(2)16(4)20(17(5)15(13)3)12-24-11-10-21(23)18-6-8-19(22)9-7-18/h6-9H,10-12H2,1-5H3
InChIKeyBRTKSSGZJNJXQN-UHFFFAOYSA-N
XLogP6.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
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1-(4-bromophenyl)-4-fluorobutan-1-one
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1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
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1-(4-bromophenyl)-2-pentylsulfanylethanone
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[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one (CID 4122511) is 1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one is Cc1c(C)c(C)c(CSCCC(=O)c2ccc(Br)cc2)c(C)c1C.
What is the InChIKey of 1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one?
The InChIKey is BRTKSSGZJNJXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrOS/c1-13-14(2)16(4)20(17(5)15(13)3)12-24-11-10-21(23)18-6-8-19(22)9-7-18/h6-9H,10-12H2,1-5H3.
What are the key properties of 1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one?
1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one has a molecular weight of 405.40 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 4122511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).