2-(trifluoromethylsulfanyl)cyclohexan-1-one

C7H9F3OS — CID 10845626

IUPAC2-(trifluoromethylsulfanyl)cyclohexan-1-one
SMILESO=C1CCCCC1SC(F)(F)F
InChIInChI=1S/C7H9F3OS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h6H,1-4H2
InChIKeyIINQOAMUBQXSLC-UHFFFAOYSA-N
MW198.21 g/mol
LogP2.75
Rot. Bonds1

About 2-(trifluoromethylsulfanyl)cyclohexan-1-one

2-(trifluoromethylsulfanyl)cyclohexan-1-one (PubChem CID 10845626) has the molecular formula C7H9F3OS and a molecular weight of 198.21 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)cyclohexan-1-one
PubChem CID10845626
Molecular FormulaC7H9F3OS
Molecular Weight198.21 g/mol
Exact Mass198.03
IUPAC Name2-(trifluoromethylsulfanyl)cyclohexan-1-one
SMILESO=C1CCCCC1SC(F)(F)F
InChIInChI=1S/C7H9F3OS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h6H,1-4H2
InChIKeyIINQOAMUBQXSLC-UHFFFAOYSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)cyclohexan-1-one?
The IUPAC name of 2-(trifluoromethylsulfanyl)cyclohexan-1-one (CID 10845626) is 2-(trifluoromethylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 2-(trifluoromethylsulfanyl)cyclohexan-1-one is O=C1CCCCC1SC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfanyl)cyclohexan-1-one?
The InChIKey is IINQOAMUBQXSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3OS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h6H,1-4H2.
What are the key properties of 2-(trifluoromethylsulfanyl)cyclohexan-1-one?
2-(trifluoromethylsulfanyl)cyclohexan-1-one has a molecular weight of 198.21 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 10845626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).