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

C10H10BrClOS — CID 170836475

IUPAC1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one
SMILESCSc1cccc(CC(=O)CCl)c1Br
InChIInChI=1S/C10H10BrClOS/c1-14-9-4-2-3-7(10(9)11)5-8(13)6-12/h2-4H,5-6H2,1H3
InChIKeyLJEBPIWIUHFMOO-UHFFFAOYSA-N
MW293.61 g/mol
LogP3.52
Rot. Bonds4

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

1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one (PubChem CID 170836475) has the molecular formula C10H10BrClOS and a molecular weight of 293.61 g/mol. Its IUPAC name is 1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one.

Molecular Properties

Compound Name1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one
PubChem CID170836475
Molecular FormulaC10H10BrClOS
Molecular Weight293.61 g/mol
Exact Mass291.93
IUPAC Name1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one
SMILESCSc1cccc(CC(=O)CCl)c1Br
InChIInChI=1S/C10H10BrClOS/c1-14-9-4-2-3-7(10(9)11)5-8(13)6-12/h2-4H,5-6H2,1H3
InChIKeyLJEBPIWIUHFMOO-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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-3-(2-fluoro-6-methylsulfanylphenyl)propan-2-one
CID 170836622
1-chloro-3-(4-chloro-2-methylsulfanylphenyl)propan-2-one
CID 170836881
methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate
CID 134634508
1-chloro-3-(2-fluoro-3-methylphenyl)propan-2-one
CID 130881857
1-(2-amino-3-bromophenyl)-3-chloropropan-2-one
CID 130952935
1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
CID 170836520
1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815386
1-[4-(bromomethyl)-3-methylsulfanylphenyl]-3-chloropropan-2-one
CID 131410939
1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one
CID 130894308
1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one
CID 170836527
1-chloro-3-[2-(trifluoromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836565
1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one
CID 170836873

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one?
The IUPAC name of 1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one (CID 170836475) is 1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one.
What is the SMILES notation for 1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one?
The canonical SMILES for 1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one is CSc1cccc(CC(=O)CCl)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one?
The InChIKey is LJEBPIWIUHFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClOS/c1-14-9-4-2-3-7(10(9)11)5-8(13)6-12/h2-4H,5-6H2,1H3.
What are the key properties of 1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one?
1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one has a molecular weight of 293.61 g/mol, XLogP of 3.52, 4 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)-3-chloropropan-2-one is sourced from PubChem (CID 170836475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).