1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone

C15H12F2OS — CID 114934300

IUPAC1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1cccc(SCc2c(F)cccc2F)c1
InChIInChI=1S/C15H12F2OS/c1-10(18)11-4-2-5-12(8-11)19-9-13-14(16)6-3-7-15(13)17/h2-8H,9H2,1H3
InChIKeyFFQORRMGXWFTNA-UHFFFAOYSA-N
MW278.32 g/mol
LogP4.46
Rot. Bonds4

About 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone

1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone (PubChem CID 114934300) has the molecular formula C15H12F2OS and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone
PubChem CID114934300
Molecular FormulaC15H12F2OS
Molecular Weight278.32 g/mol
Exact Mass278.06
IUPAC Name1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1cccc(SCc2c(F)cccc2F)c1
InChIInChI=1S/C15H12F2OS/c1-10(18)11-4-2-5-12(8-11)19-9-13-14(16)6-3-7-15(13)17/h2-8H,9H2,1H3
InChIKeyFFQORRMGXWFTNA-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone (CID 114934300) is 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone is CC(=O)c1cccc(SCc2c(F)cccc2F)c1.
What is the InChIKey of 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone?
The InChIKey is FFQORRMGXWFTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2OS/c1-10(18)11-4-2-5-12(8-11)19-9-13-14(16)6-3-7-15(13)17/h2-8H,9H2,1H3.
What are the key properties of 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone?
1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone has a molecular weight of 278.32 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 114934300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).