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

C10H10ClFOS — CID 130837000

IUPAC1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one
SMILESCSc1cc(F)ccc1C(Cl)C(C)=O
InChIInChI=1S/C10H10ClFOS/c1-6(13)10(11)8-4-3-7(12)5-9(8)14-2/h3-5,10H,1-2H3
InChIKeyQYFZFDOGQVTBND-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.42
Rot. Bonds3

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

1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one (PubChem CID 130837000) has the molecular formula C10H10ClFOS and a molecular weight of 232.71 g/mol. Its IUPAC name is 1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one
PubChem CID130837000
Molecular FormulaC10H10ClFOS
Molecular Weight232.71 g/mol
Exact Mass232.01
IUPAC Name1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one
SMILESCSc1cc(F)ccc1C(Cl)C(C)=O
InChIInChI=1S/C10H10ClFOS/c1-6(13)10(11)8-4-3-7(12)5-9(8)14-2/h3-5,10H,1-2H3
InChIKeyQYFZFDOGQVTBND-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.42
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-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641078
1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 131320774
1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one
CID 130971478
1-[5-(bromomethyl)-2-methylsulfanylphenyl]-1-chloropropan-2-one
CID 131405759
1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one
CID 130894308
(1S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-one
CID 101087572
4-fluoro-2-methylsulfanylphenol
CID 13199340
1-chloro-1-[4-(difluoromethyl)-2-hydroxyphenyl]propan-2-one
CID 131394353
1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one
CID 131054365
1-chloro-1-(2-fluoro-3-methylphenyl)propan-2-one
CID 131010218
1-chloro-1-(2-chloro-4-hydroxyphenyl)propan-2-one
CID 131092330
2-[5-(1-chloro-2-oxopropyl)-2-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657863

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one?
The IUPAC name of 1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one (CID 130837000) is 1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one is CSc1cc(F)ccc1C(Cl)C(C)=O.
What is the InChIKey of 1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one?
The InChIKey is QYFZFDOGQVTBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFOS/c1-6(13)10(11)8-4-3-7(12)5-9(8)14-2/h3-5,10H,1-2H3.
What are the key properties of 1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one?
1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one has a molecular weight of 232.71 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one is sourced from PubChem (CID 130837000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).