2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one

C8H8F6OS2 — CID 141463721

IUPAC2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one
SMILESO=C1C(SC(F)(F)F)CCCC1SC(F)(F)F
InChIInChI=1S/C8H8F6OS2/c9-7(10,11)16-4-2-1-3-5(6(4)15)17-8(12,13)14/h4-5H,1-3H2
InChIKeyXGSCQGQWXPJCSS-UHFFFAOYSA-N
MW298.27 g/mol
LogP3.98
Rot. Bonds2

About 2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one

2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one (PubChem CID 141463721) has the molecular formula C8H8F6OS2 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one
PubChem CID141463721
Molecular FormulaC8H8F6OS2
Molecular Weight298.27 g/mol
Exact Mass297.99
IUPAC Name2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one
SMILESO=C1C(SC(F)(F)F)CCCC1SC(F)(F)F
InChIInChI=1S/C8H8F6OS2/c9-7(10,11)16-4-2-1-3-5(6(4)15)17-8(12,13)14/h4-5H,1-3H2
InChIKeyXGSCQGQWXPJCSS-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 162402654
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
trans-(1R,2R)-1-chloro-2-(trifluoromethylsulfanyl)cyclohexane
CID 11687189
(2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate
CID 87471548
(2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690545
3-cyclohexylsulfanyl-1-methylpyrrolidin-2-one
CID 71930985
trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one
CID 23235246
2-fluoro-6-methylcyclohexan-1-one
CID 130037542
6-methyl-2-(trifluoromethyl)cycloheptan-1-one
CID 102394139
(3E)-3-(1,1,1-trifluoropropan-2-ylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 10262886
2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[a]inden-4-one
CID 154595410
(2S)-2-(trifluoromethyl)cyclohexan-1-one
CID 7021848

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one?
The IUPAC name of 2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one (CID 141463721) is 2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one is O=C1C(SC(F)(F)F)CCCC1SC(F)(F)F.
What is the InChIKey of 2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one?
The InChIKey is XGSCQGQWXPJCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6OS2/c9-7(10,11)16-4-2-1-3-5(6(4)15)17-8(12,13)14/h4-5H,1-3H2.
What are the key properties of 2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one?
2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one has a molecular weight of 298.27 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 141463721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).