8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol

C11H12F12S — CID 59721671

IUPAC8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol
SMILESFC(F)(F)C(CCCCS)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F12S/c12-8(13,14)6(3-1-2-4-24)5-7(9(15,16)17,10(18,19)20)11(21,22)23/h6,24H,1-5H2
InChIKeyFIJSIWUQBYAUMJ-UHFFFAOYSA-N
MW404.26 g/mol
LogP6.33
Rot. Bonds6

About 8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol

8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol (PubChem CID 59721671) has the molecular formula C11H12F12S and a molecular weight of 404.26 g/mol. Its IUPAC name is 8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol.

Molecular Properties

Compound Name8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol
PubChem CID59721671
Molecular FormulaC11H12F12S
Molecular Weight404.26 g/mol
Exact Mass404.05
IUPAC Name8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol
SMILESFC(F)(F)C(CCCCS)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F12S/c12-8(13,14)6(3-1-2-4-24)5-7(9(15,16)17,10(18,19)20)11(21,22)23/h6,24H,1-5H2
InChIKeyFIJSIWUQBYAUMJ-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.26
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol?
The IUPAC name of 8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol (CID 59721671) is 8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol.
What is the SMILES notation for 8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol?
The canonical SMILES for 8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol is FC(F)(F)C(CCCCS)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol?
The InChIKey is FIJSIWUQBYAUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F12S/c12-8(13,14)6(3-1-2-4-24)5-7(9(15,16)17,10(18,19)20)11(21,22)23/h6,24H,1-5H2.
What are the key properties of 8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol?
8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol has a molecular weight of 404.26 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octane-1-thiol is sourced from PubChem (CID 59721671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).