1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone

C9H6F4OS — CID 59098512

IUPAC1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone
SMILESCSC(F)(F)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C9H6F4OS/c1-15-9(12,13)8(14)5-2-6(10)4-7(11)3-5/h2-4H,1H3
InChIKeyJLJPDZKZJIMUMR-UHFFFAOYSA-N
MW238.21 g/mol
LogP3.10
Rot. Bonds3

About 1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone

1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone (PubChem CID 59098512) has the molecular formula C9H6F4OS and a molecular weight of 238.21 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone
PubChem CID59098512
Molecular FormulaC9H6F4OS
Molecular Weight238.21 g/mol
Exact Mass238.01
IUPAC Name1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone
SMILESCSC(F)(F)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C9H6F4OS/c1-15-9(12,13)8(14)5-2-6(10)4-7(11)3-5/h2-4H,1H3
InChIKeyJLJPDZKZJIMUMR-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone?
The IUPAC name of 1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone (CID 59098512) is 1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone.
What is the SMILES notation for 1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone?
The canonical SMILES for 1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone is CSC(F)(F)C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone?
The InChIKey is JLJPDZKZJIMUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4OS/c1-15-9(12,13)8(14)5-2-6(10)4-7(11)3-5/h2-4H,1H3.
What are the key properties of 1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone?
1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone has a molecular weight of 238.21 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone is sourced from PubChem (CID 59098512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).