1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one

C10H10BrClO2S — CID 143574673

IUPAC1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1ccc(Cl)c(S(C)=O)c1
InChIInChI=1S/C10H10BrClO2S/c1-6(13)10(11)7-3-4-8(12)9(5-7)15(2)14/h3-5,10H,1-2H3
InChIKeySSWZDNCKRKIQGO-UHFFFAOYSA-N
MW309.61 g/mol
LogP3.10
Rot. Bonds3

About 1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one

1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one (PubChem CID 143574673) has the molecular formula C10H10BrClO2S and a molecular weight of 309.61 g/mol. Its IUPAC name is 1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one
PubChem CID143574673
Molecular FormulaC10H10BrClO2S
Molecular Weight309.61 g/mol
Exact Mass307.93
IUPAC Name1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1ccc(Cl)c(S(C)=O)c1
InChIInChI=1S/C10H10BrClO2S/c1-6(13)10(11)7-3-4-8(12)9(5-7)15(2)14/h3-5,10H,1-2H3
InChIKeySSWZDNCKRKIQGO-UHFFFAOYSA-N
XLogP3.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.61
LogP ≤ 53.10
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-3-sulfanylphenyl)propan-2-one
CID 89108281
1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one
CID 131452626
1-bromo-1-[4-bromo-3-(chloromethyl)phenyl]propan-2-one
CID 131118771
1-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-2-one
CID 130840590
4-(1-bromo-2-oxopropyl)phthalaldehyde
CID 131297119
1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 130784428
2-bromo-2-(3,4-dichlorophenyl)acetate
CID 18951153
1-bromo-1-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608
1-bromo-1-(3-fluoro-4-methylsulfanylphenyl)propan-2-one
CID 130864227
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
CID 116859823
4-(1-bromo-2-oxopropyl)benzoic acid
CID 130935678
1-(2-chloro-5-methylsulfinylphenyl)ethanone
CID 23464958

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one (CID 143574673) is 1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one is CC(=O)C(Br)c1ccc(Cl)c(S(C)=O)c1.
What is the InChIKey of 1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one?
The InChIKey is SSWZDNCKRKIQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2S/c1-6(13)10(11)7-3-4-8(12)9(5-7)15(2)14/h3-5,10H,1-2H3.
What are the key properties of 1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one?
1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one has a molecular weight of 309.61 g/mol, XLogP of 3.10, 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-3-methylsulfinylphenyl)propan-2-one is sourced from PubChem (CID 143574673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).