1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one

C10H10BrClOS — CID 130894308

IUPAC1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one
SMILESCSc1cccc(C(Cl)C(C)=O)c1Br
InChIInChI=1S/C10H10BrClOS/c1-6(13)10(12)7-4-3-5-8(14-2)9(7)11/h3-5,10H,1-2H3
InChIKeyLVVOIZLKVPBXOA-UHFFFAOYSA-N
MW293.61 g/mol
LogP4.04
Rot. Bonds3

About 1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one

1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one (PubChem CID 130894308) has the molecular formula C10H10BrClOS and a molecular weight of 293.61 g/mol. Its IUPAC name is 1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one.

Molecular Properties

Compound Name1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one
PubChem CID130894308
Molecular FormulaC10H10BrClOS
Molecular Weight293.61 g/mol
Exact Mass291.93
IUPAC Name1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one
SMILESCSc1cccc(C(Cl)C(C)=O)c1Br
InChIInChI=1S/C10H10BrClOS/c1-6(13)10(12)7-4-3-5-8(14-2)9(7)11/h3-5,10H,1-2H3
InChIKeyLVVOIZLKVPBXOA-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
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-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one
CID 130777829
ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate
CID 134641012
1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one
CID 131314451
1-chloro-1-(2-fluoro-3-methylphenyl)propan-2-one
CID 131010218
1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
CID 130936777
1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one
CID 130837000
1-[3-bromo-2-(trifluoromethyl)phenyl]-1-chloropropan-2-one
CID 118854849
1-[5-(bromomethyl)-2-methylsulfanylphenyl]-1-chloropropan-2-one
CID 131405759
2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135740852
1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one
CID 130925789
1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one
CID 130837007
1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one
CID 170836475

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one?
The IUPAC name of 1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one (CID 130894308) is 1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one.
What is the SMILES notation for 1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one?
The canonical SMILES for 1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one is CSc1cccc(C(Cl)C(C)=O)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one?
The InChIKey is LVVOIZLKVPBXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClOS/c1-6(13)10(12)7-4-3-5-8(14-2)9(7)11/h3-5,10H,1-2H3.
What are the key properties of 1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one?
1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one has a molecular weight of 293.61 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one is sourced from PubChem (CID 130894308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).