1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium

C13H13F14S+ — CID 20802217

IUPAC1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[S+]1CCCCC1
InChIInChI=1S/C13H13F14S/c14-7(15)9(18,19)11(22,23)13(26,27)12(24,25)10(20,21)8(16,17)6-28-4-2-1-3-5-28/h7H,1-6H2/q+1
InChIKeyNKDJNIHAXSUHLX-UHFFFAOYSA-N
MW467.29 g/mol
LogP5.87
Rot. Bonds8

About 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium

1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium (PubChem CID 20802217) has the molecular formula C13H13F14S+ and a molecular weight of 467.29 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium
PubChem CID20802217
Molecular FormulaC13H13F14S+
Molecular Weight467.29 g/mol
Exact Mass467.05
IUPAC Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[S+]1CCCCC1
InChIInChI=1S/C13H13F14S/c14-7(15)9(18,19)11(22,23)13(26,27)12(24,25)10(20,21)8(16,17)6-28-4-2-1-3-5-28/h7H,1-6H2/q+1
InChIKeyNKDJNIHAXSUHLX-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.29
LogP ≤ 55.87
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

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1-(4,4,5,5,6,6,6-Heptafluorohexylsulfanyl)nonane
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1-Ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
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1-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)thiolan-1-ium
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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium?
The IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium (CID 20802217) is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium.
What is the SMILES notation for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium?
The canonical SMILES for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium is FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[S+]1CCCCC1.
What is the InChIKey of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium?
The InChIKey is NKDJNIHAXSUHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F14S/c14-7(15)9(18,19)11(22,23)13(26,27)12(24,25)10(20,21)8(16,17)6-28-4-2-1-3-5-28/h7H,1-6H2/q+1.
What are the key properties of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium?
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium has a molecular weight of 467.29 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)thian-1-ium is sourced from PubChem (CID 20802217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).