1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one

C10H8BrF3OS — CID 141406765

IUPAC1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one
SMILESCC(SC(F)(F)F)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrF3OS/c1-6(16-10(12,13)14)9(15)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeyFWNIHDVFTOOOQI-UHFFFAOYSA-N
MW313.14 g/mol
LogP4.27
Rot. Bonds3

About 1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one

1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one (PubChem CID 141406765) has the molecular formula C10H8BrF3OS and a molecular weight of 313.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one
PubChem CID141406765
Molecular FormulaC10H8BrF3OS
Molecular Weight313.14 g/mol
Exact Mass311.94
IUPAC Name1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one
SMILESCC(SC(F)(F)F)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrF3OS/c1-6(16-10(12,13)14)9(15)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeyFWNIHDVFTOOOQI-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one (CID 141406765) is 1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one is CC(SC(F)(F)F)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one?
The InChIKey is FWNIHDVFTOOOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3OS/c1-6(16-10(12,13)14)9(15)7-2-4-8(11)5-3-7/h2-6H,1H3.
What are the key properties of 1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one?
1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one has a molecular weight of 313.14 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one is sourced from PubChem (CID 141406765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).