1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one

C17H14BrFOS — CID 134958563

IUPAC1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one
SMILESC=CCC(Sc1ccccc1)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H14BrFOS/c1-2-6-16(21-13-7-4-3-5-8-13)17(20)12-9-10-15(19)14(18)11-12/h2-5,7-11,16H,1,6H2
InChIKeyNCDOPSMWWUTKHY-UHFFFAOYSA-N
MW365.27 g/mol
LogP5.51
Rot. Bonds6

About 1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one

1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one (PubChem CID 134958563) has the molecular formula C17H14BrFOS and a molecular weight of 365.27 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one
PubChem CID134958563
Molecular FormulaC17H14BrFOS
Molecular Weight365.27 g/mol
Exact Mass363.99
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one
SMILESC=CCC(Sc1ccccc1)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H14BrFOS/c1-2-6-16(21-13-7-4-3-5-8-13)17(20)12-9-10-15(19)14(18)11-12/h2-5,7-11,16H,1,6H2
InChIKeyNCDOPSMWWUTKHY-UHFFFAOYSA-N
XLogP5.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.27
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one (CID 134958563) is 1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one is C=CCC(Sc1ccccc1)C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one?
The InChIKey is NCDOPSMWWUTKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFOS/c1-2-6-16(21-13-7-4-3-5-8-13)17(20)12-9-10-15(19)14(18)11-12/h2-5,7-11,16H,1,6H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one?
1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one has a molecular weight of 365.27 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one is sourced from PubChem (CID 134958563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).