1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one

C10H10BrClOS — CID 131054365

IUPAC1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one
SMILESCSc1cc(Cl)ccc1C(Br)C(C)=O
InChIInChI=1S/C10H10BrClOS/c1-6(13)10(11)8-4-3-7(12)5-9(8)14-2/h3-5,10H,1-2H3
InChIKeyCNKPDOPKEUYXNI-UHFFFAOYSA-N
MW293.61 g/mol
LogP4.09
Rot. Bonds3

About 1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one

1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one (PubChem CID 131054365) has the molecular formula C10H10BrClOS and a molecular weight of 293.61 g/mol. Its IUPAC name is 1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one
PubChem CID131054365
Molecular FormulaC10H10BrClOS
Molecular Weight293.61 g/mol
Exact Mass291.93
IUPAC Name1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one
SMILESCSc1cc(Cl)ccc1C(Br)C(C)=O
InChIInChI=1S/C10H10BrClOS/c1-6(13)10(11)8-4-3-7(12)5-9(8)14-2/h3-5,10H,1-2H3
InChIKeyCNKPDOPKEUYXNI-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.61
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-(4-chloro-2-hydroxyphenyl)propan-2-one
CID 130780288
1-bromo-1-[4-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134615938
1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one
CID 130864232
1-bromo-1-[5-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640445
1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one
CID 130971478
1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 131061546
1-bromo-1-(3-fluoro-4-methylsulfanylphenyl)propan-2-one
CID 130864227
1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one
CID 131170056
1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131411578
4-chloro-2-methylsulfanylphenol
CID 13199339
2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657840
1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134616010

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one (CID 131054365) is 1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one is CSc1cc(Cl)ccc1C(Br)C(C)=O.
What is the InChIKey of 1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one?
The InChIKey is CNKPDOPKEUYXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClOS/c1-6(13)10(11)8-4-3-7(12)5-9(8)14-2/h3-5,10H,1-2H3.
What are the key properties of 1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one?
1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one has a molecular weight of 293.61 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one is sourced from PubChem (CID 131054365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).