1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one

C10H10BrClOS — CID 130838496

IUPAC1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one
SMILESCSc1cc(C(=O)C(C)Cl)ccc1Br
InChIInChI=1S/C10H10BrClOS/c1-6(12)10(13)7-3-4-8(11)9(5-7)14-2/h3-6H,1-2H3
InChIKeyFUMYBMMAQJEYRK-UHFFFAOYSA-N
MW293.61 g/mol
LogP3.98
Rot. Bonds3

About 1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one

1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one (PubChem CID 130838496) has the molecular formula C10H10BrClOS and a molecular weight of 293.61 g/mol. Its IUPAC name is 1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one
PubChem CID130838496
Molecular FormulaC10H10BrClOS
Molecular Weight293.61 g/mol
Exact Mass291.93
IUPAC Name1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one
SMILESCSc1cc(C(=O)C(C)Cl)ccc1Br
InChIInChI=1S/C10H10BrClOS/c1-6(12)10(13)7-3-4-8(11)9(5-7)14-2/h3-6H,1-2H3
InChIKeyFUMYBMMAQJEYRK-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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

4-bromo-3-methylsulfanylbenzoic acid
CID 86047371
1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one
CID 130895809
2-chloro-1-(3-fluoro-4-hydroxyphenyl)propan-1-one
CID 45080970
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
(2R)-2-chloro-1-naphthalen-2-ylpropan-1-one
CID 93494503
4-(2-chloropropanoyl)-2-fluorobenzaldehyde
CID 130955426
2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one
CID 131076167
2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one
CID 131075129
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one
CID 131531649
2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one
CID 130773645

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one?
The IUPAC name of 1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one (CID 130838496) is 1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one.
What is the SMILES notation for 1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one?
The canonical SMILES for 1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one is CSc1cc(C(=O)C(C)Cl)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one?
The InChIKey is FUMYBMMAQJEYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClOS/c1-6(12)10(13)7-3-4-8(11)9(5-7)14-2/h3-6H,1-2H3.
What are the key properties of 1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one?
1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one has a molecular weight of 293.61 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one is sourced from PubChem (CID 130838496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).