3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one

C11H10BrF3OS2 — CID 134624712

IUPAC3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCSc1cc(SC(F)(F)F)cc(C(=O)CCBr)c1
InChIInChI=1S/C11H10BrF3OS2/c1-17-8-4-7(10(16)2-3-12)5-9(6-8)18-11(13,14)15/h4-6H,2-3H2,1H3
InChIKeyYNUXBLGLAKKMFB-UHFFFAOYSA-N
MW359.23 g/mol
LogP4.99
Rot. Bonds5

About 3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one

3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 134624712) has the molecular formula C11H10BrF3OS2 and a molecular weight of 359.23 g/mol. Its IUPAC name is 3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID134624712
Molecular FormulaC11H10BrF3OS2
Molecular Weight359.23 g/mol
Exact Mass357.93
IUPAC Name3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCSc1cc(SC(F)(F)F)cc(C(=O)CCBr)c1
InChIInChI=1S/C11H10BrF3OS2/c1-17-8-4-7(10(16)2-3-12)5-9(6-8)18-11(13,14)15/h4-6H,2-3H2,1H3
InChIKeyYNUXBLGLAKKMFB-UHFFFAOYSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118804095
3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118853367
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118854792
1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640865
3,5-bis(methylsulfanyl)benzoic acid
CID 21445961
1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
CID 166641924
1-[3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 21325272
3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 166641421
3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649969
3-bromo-5-(3-bromopropanoyl)benzoic acid
CID 134625471
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658
2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618785

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 134624712) is 3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one is CSc1cc(SC(F)(F)F)cc(C(=O)CCBr)c1.
What is the InChIKey of 3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is YNUXBLGLAKKMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3OS2/c1-17-8-4-7(10(16)2-3-12)5-9(6-8)18-11(13,14)15/h4-6H,2-3H2,1H3.
What are the key properties of 3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one?
3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 359.23 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 134624712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).