4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one

C11H12ClFOS — CID 22735467

IUPAC4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one
SMILESCSc1cc(F)ccc1C(=O)CCCCl
InChIInChI=1S/C11H12ClFOS/c1-15-11-7-8(13)4-5-9(11)10(14)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeyQPVXYMYGHBGGOX-UHFFFAOYSA-N
MW246.73 g/mol
LogP3.75
Rot. Bonds5

About 4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one

4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one (PubChem CID 22735467) has the molecular formula C11H12ClFOS and a molecular weight of 246.73 g/mol. Its IUPAC name is 4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one
PubChem CID22735467
Molecular FormulaC11H12ClFOS
Molecular Weight246.73 g/mol
Exact Mass246.03
IUPAC Name4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one
SMILESCSc1cc(F)ccc1C(=O)CCCCl
InChIInChI=1S/C11H12ClFOS/c1-15-11-7-8(13)4-5-9(11)10(14)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeyQPVXYMYGHBGGOX-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.73
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-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 4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one?
The IUPAC name of 4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one (CID 22735467) is 4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one?
The canonical SMILES for 4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one is CSc1cc(F)ccc1C(=O)CCCCl.
What is the InChIKey of 4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one?
The InChIKey is QPVXYMYGHBGGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFOS/c1-15-11-7-8(13)4-5-9(11)10(14)3-2-6-12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one?
4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one has a molecular weight of 246.73 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-fluoro-2-methylsulfanylphenyl)butan-1-one is sourced from PubChem (CID 22735467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).