1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone

C11H12F2OS — CID 84693552

IUPAC1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccccc1SCCC(F)F
InChIInChI=1S/C11H12F2OS/c1-8(14)9-4-2-3-5-10(9)15-7-6-11(12)13/h2-5,11H,6-7H2,1H3
InChIKeyYDHBVJHOYOFOCO-UHFFFAOYSA-N
MW230.28 g/mol
LogP3.64
Rot. Bonds5

About 1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone

1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone (PubChem CID 84693552) has the molecular formula C11H12F2OS and a molecular weight of 230.28 g/mol. Its IUPAC name is 1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone
PubChem CID84693552
Molecular FormulaC11H12F2OS
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccccc1SCCC(F)F
InChIInChI=1S/C11H12F2OS/c1-8(14)9-4-2-3-5-10(9)15-7-6-11(12)13/h2-5,11H,6-7H2,1H3
InChIKeyYDHBVJHOYOFOCO-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone (CID 84693552) is 1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone is CC(=O)c1ccccc1SCCC(F)F.
What is the InChIKey of 1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone?
The InChIKey is YDHBVJHOYOFOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2OS/c1-8(14)9-4-2-3-5-10(9)15-7-6-11(12)13/h2-5,11H,6-7H2,1H3.
What are the key properties of 1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone?
1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone has a molecular weight of 230.28 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 84693552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).