1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one

C10H10BrClOS — CID 107988698

IUPAC1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C10H10BrClOS/c1-14-5-4-10(13)8-3-2-7(12)6-9(8)11/h2-3,6H,4-5H2,1H3
InChIKeyDZCGDVCLWKTGTP-UHFFFAOYSA-N
MW293.61 g/mol
LogP4.04
Rot. Bonds4

About 1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one

1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one (PubChem CID 107988698) has the molecular formula C10H10BrClOS and a molecular weight of 293.61 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one
PubChem CID107988698
Molecular FormulaC10H10BrClOS
Molecular Weight293.61 g/mol
Exact Mass291.93
IUPAC Name1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C10H10BrClOS/c1-14-5-4-10(13)8-3-2-7(12)6-9(8)11/h2-3,6H,4-5H2,1H3
InChIKeyDZCGDVCLWKTGTP-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.61
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(2-bromo-4-chlorophenyl)-2-hydroxyethanone
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1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one
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1-(2-bromo-4-chlorophenyl)-2-(4-methylphenyl)ethanone
CID 107988680
4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28777632
1-(2-bromo-4-chlorophenyl)-2-(3,4-difluorophenyl)ethanone
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1-(2-bromo-5-chlorophenyl)pentan-1-one
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1-(2-bromo-4-methylphenyl)-2-(2,5-dichlorophenyl)ethanone
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propyl 2-bromo-4-chlorobenzoate
CID 103766992

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one (CID 107988698) is 1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one is CSCCC(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one?
The InChIKey is DZCGDVCLWKTGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClOS/c1-14-5-4-10(13)8-3-2-7(12)6-9(8)11/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one?
1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one has a molecular weight of 293.61 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 107988698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).