1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone

C12H15BrOS — CID 82972459

IUPAC1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone
SMILESCC(=O)c1cc(Br)ccc1SC(C)(C)C
InChIInChI=1S/C12H15BrOS/c1-8(14)10-7-9(13)5-6-11(10)15-12(2,3)4/h5-7H,1-4H3
InChIKeyFXWHBGZRGXOMSM-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.54
Rot. Bonds2

About 1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone

1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone (PubChem CID 82972459) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone
PubChem CID82972459
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone
SMILESCC(=O)c1cc(Br)ccc1SC(C)(C)C
InChIInChI=1S/C12H15BrOS/c1-8(14)10-7-9(13)5-6-11(10)15-12(2,3)4/h5-7H,1-4H3
InChIKeyFXWHBGZRGXOMSM-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(E)-1,3-bis(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
CID 24961111
6-Bromo-2,3-dihydro-4H-1-benzothiopyran-4-one
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CID 10799399
trans-4'-Bromo-4-(methylthio)chalcone
CID 5379142
2-(4-Bromophenyl)sulfonyl-1-phenylethanone
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2-(Aminomethyl)-6-bromothiochromen-4-one
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1-(3-Bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 3744428
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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone?
The IUPAC name of 1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone (CID 82972459) is 1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone is CC(=O)c1cc(Br)ccc1SC(C)(C)C.
What is the InChIKey of 1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone?
The InChIKey is FXWHBGZRGXOMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-8(14)10-7-9(13)5-6-11(10)15-12(2,3)4/h5-7H,1-4H3.
What are the key properties of 1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone?
1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone has a molecular weight of 287.22 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone is sourced from PubChem (CID 82972459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).