1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone

C9H6ClF3OS — CID 171366434

IUPAC1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone
SMILESCSc1ccc(Cl)c(C(=O)C(F)F)c1F
InChIInChI=1S/C9H6ClF3OS/c1-15-5-3-2-4(10)6(7(5)11)8(14)9(12)13/h2-3,9H,1H3
InChIKeyOMEBNJQVVYESJJ-UHFFFAOYSA-N
MW254.66 g/mol
LogP3.65
Rot. Bonds3

About 1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone

1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone (PubChem CID 171366434) has the molecular formula C9H6ClF3OS and a molecular weight of 254.66 g/mol. Its IUPAC name is 1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone
PubChem CID171366434
Molecular FormulaC9H6ClF3OS
Molecular Weight254.66 g/mol
Exact Mass253.98
IUPAC Name1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone
SMILESCSc1ccc(Cl)c(C(=O)C(F)F)c1F
InChIInChI=1S/C9H6ClF3OS/c1-15-5-3-2-4(10)6(7(5)11)8(14)9(12)13/h2-3,9H,1H3
InChIKeyOMEBNJQVVYESJJ-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.66
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone?
The IUPAC name of 1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone (CID 171366434) is 1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone?
The canonical SMILES for 1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone is CSc1ccc(Cl)c(C(=O)C(F)F)c1F.
What is the InChIKey of 1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone?
The InChIKey is OMEBNJQVVYESJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3OS/c1-15-5-3-2-4(10)6(7(5)11)8(14)9(12)13/h2-3,9H,1H3.
What are the key properties of 1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone?
1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone has a molecular weight of 254.66 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone is sourced from PubChem (CID 171366434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).