1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium

C12H12F13S+ — CID 20621976

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[S+]1CCCC1
InChIInChI=1S/C12H12F13S/c13-7(14,3-6-26-4-1-2-5-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-6H2/q+1
InChIKeyZVYNXWBQCZKYKQ-UHFFFAOYSA-N
MW435.27 g/mol
LogP5.53
Rot. Bonds7

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium

1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium (PubChem CID 20621976) has the molecular formula C12H12F13S+ and a molecular weight of 435.27 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium
PubChem CID20621976
Molecular FormulaC12H12F13S+
Molecular Weight435.27 g/mol
Exact Mass435.04
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[S+]1CCCC1
InChIInChI=1S/C12H12F13S/c13-7(14,3-6-26-4-1-2-5-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-6H2/q+1
InChIKeyZVYNXWBQCZKYKQ-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.27
LogP ≤ 55.53
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-(4,4,5,5,5-Pentafluoropentylsulfanyl)nonane
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1-Pentafluoroethylthiododecane
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1-(3,3,4,4,4-Pentafluorobutan-2-ylsulfanyl)decane
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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
CID 20555427
1-(2,2,3,3,4,4,4-Heptafluorobutyl)thiolan-1-ium
CID 20802214

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium (CID 20621976) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[S+]1CCCC1.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium?
The InChIKey is ZVYNXWBQCZKYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F13S/c13-7(14,3-6-26-4-1-2-5-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-6H2/q+1.
What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium?
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium has a molecular weight of 435.27 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiolan-1-ium is sourced from PubChem (CID 20621976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).