1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium

C11H10F13S+ — CID 20802171

IUPAC1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[S+]1CCCCC1
InChIInChI=1S/C11H10F13S/c12-6(13,8(16,17)10(20,21)22)7(14,15)9(18,19)11(23,24)25-4-2-1-3-5-25/h1-5H2/q+1
InChIKeyXAMSRIWYKCKHOT-UHFFFAOYSA-N
MW421.24 g/mol
LogP5.48
Rot. Bonds5

About 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium

1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium (PubChem CID 20802171) has the molecular formula C11H10F13S+ and a molecular weight of 421.24 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium
PubChem CID20802171
Molecular FormulaC11H10F13S+
Molecular Weight421.24 g/mol
Exact Mass421.03
IUPAC Name1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[S+]1CCCCC1
InChIInChI=1S/C11H10F13S/c12-6(13,8(16,17)10(20,21)22)7(14,15)9(18,19)11(23,24)25-4-2-1-3-5-25/h1-5H2/q+1
InChIKeyXAMSRIWYKCKHOT-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.24
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1-Difluoroethylsulfanylcyclohexane
CID 135080428
1-[(2,2,3,3-Tetrafluoropropyl)thio]pentane
CID 2259847
1-Butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
CID 10092845
1,1,1,2,2-Pentafluoro-4-(3,3,4,4,4-pentafluorobutylsulfanyl)butane
CID 13444257
5-Butylsulfanyl-1,1,1,2,2-pentafluoropentane
CID 17869460
1-(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)thian-1-ium
CID 20802216
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluorooctyl)thian-1-ium
CID 20802217
1-(Trifluoromethyl)thian-1-ium
CID 20802244
1-Ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
CID 23143917
1-(2,2,2-Trifluoroethylsulfanyl)hexane
CID 53956490
1-Fluoro-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane
CID 66796091
1-Fluoro-2-(2,2,2-trifluoroethylsulfanyl)cyclohexane
CID 66796124

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium (CID 20802171) is 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[S+]1CCCCC1.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium?
The InChIKey is XAMSRIWYKCKHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F13S/c12-6(13,8(16,17)10(20,21)22)7(14,15)9(18,19)11(23,24)25-4-2-1-3-5-25/h1-5H2/q+1.
What are the key properties of 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium?
1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium has a molecular weight of 421.24 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thian-1-ium is sourced from PubChem (CID 20802171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).