1-(trifluoromethylsulfanyl)pentan-2-one

C6H9F3OS — CID 158265076

IUPAC1-(trifluoromethylsulfanyl)pentan-2-one
SMILESCCCC(=O)CSC(F)(F)F
InChIInChI=1S/C6H9F3OS/c1-2-3-5(10)4-11-6(7,8)9/h2-4H2,1H3
InChIKeyGIILCOLVTAFHKE-UHFFFAOYSA-N
MW186.20 g/mol
LogP2.61
Rot. Bonds4

About 1-(trifluoromethylsulfanyl)pentan-2-one

1-(trifluoromethylsulfanyl)pentan-2-one (PubChem CID 158265076) has the molecular formula C6H9F3OS and a molecular weight of 186.20 g/mol. Its IUPAC name is 1-(trifluoromethylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name1-(trifluoromethylsulfanyl)pentan-2-one
PubChem CID158265076
Molecular FormulaC6H9F3OS
Molecular Weight186.20 g/mol
Exact Mass186.03
IUPAC Name1-(trifluoromethylsulfanyl)pentan-2-one
SMILESCCCC(=O)CSC(F)(F)F
InChIInChI=1S/C6H9F3OS/c1-2-3-5(10)4-11-6(7,8)9/h2-4H2,1H3
InChIKeyGIILCOLVTAFHKE-UHFFFAOYSA-N
XLogP2.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfanyl)pentan-2-one?
The IUPAC name of 1-(trifluoromethylsulfanyl)pentan-2-one (CID 158265076) is 1-(trifluoromethylsulfanyl)pentan-2-one.
What is the SMILES notation for 1-(trifluoromethylsulfanyl)pentan-2-one?
The canonical SMILES for 1-(trifluoromethylsulfanyl)pentan-2-one is CCCC(=O)CSC(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfanyl)pentan-2-one?
The InChIKey is GIILCOLVTAFHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3OS/c1-2-3-5(10)4-11-6(7,8)9/h2-4H2,1H3.
What are the key properties of 1-(trifluoromethylsulfanyl)pentan-2-one?
1-(trifluoromethylsulfanyl)pentan-2-one has a molecular weight of 186.20 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfanyl)pentan-2-one is sourced from PubChem (CID 158265076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).